PubChemLite - 2,5-cyclohexadien-1-one, 4,4'-[3-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,2-cyclopropanediylidene]bis[2,6-bis(1,1-dimethylethyl)- (C36H40Cl4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C4C(=C(C(=C4Cl)Cl)Cl)Cl)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C36H40Cl4O2/c1-33(2,3)19-13-17(14-20(31(19)41)34(4,5)6)23-24(25(23)26-27(37)29(39)30(40)28(26)38)18-15-21(35(7,8)9)32(42)22(16-18)36(10,11)12/h13-16H,1-12H3

InChIKey

FCTBSPVIRNBFRV-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)-3-(2,3,4,5-tetrachlorocyclopenta-2,4-dien-1-ylidene)cyclopropylidene]cyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	645.18548	235.8
[M+Na]+	667.16742	244.9
[M-H]-	643.17092	244.9
[M+NH4]+	662.21202	238.4
[M+K]+	683.14136	236.2
[M+H-H2O]+	627.17546	230.8
[M+HCOO]-	689.17640	228.2
[M+CH3COO]-	703.19205	265.0
[M+Na-2H]-	665.15287	226.9
[M]+	644.17765	243.0
[M]-	644.17875	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.18548

235.8

[M+Na]+

667.16742

244.9

[M-H]-

643.17092

244.9

[M+NH4]+

662.21202

238.4

[M+K]+

683.14136

236.2

[M+H-H2O]+

627.17546

230.8

[M+HCOO]-

689.17640

228.2

[M+CH3COO]-

703.19205

265.0

[M+Na-2H]-

665.15287

226.9

[M]+

644.17765

243.0

[M]-

644.17875

243.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2,5-cyclohexadien-1-one, 4,4'-[3-(2,3,4,5-tetrachloro-2,4-cyclopentadien-1-ylidene)-1,2-cyclopropanediylidene]bis[2,6-bis(1,1-dimethylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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