PubChemLite - 4-cyclopentene-1,3-dione, 2-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]-4,5-dichloro- (C36H40Cl2O4)

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(=O)C(=C(C4=O)Cl)Cl)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C36H40Cl2O4/c1-33(2,3)19-13-17(14-20(29(19)39)34(4,5)6)23-24(25(23)26-31(41)27(37)28(38)32(26)42)18-15-21(35(7,8)9)30(40)22(16-18)36(10,11)12/h13-16H,1-12H3

InChIKey

OUEZRHUTIMKPKP-UHFFFAOYSA-N

Compound name

2-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-4,5-dichlorocyclopent-4-ene-1,3-dione

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]+	607.23763	228.7
[M+Na]+	629.21957	238.5
[M-H]-	605.22307	241.3
[M+NH4]+	624.26417	232.2
[M+K]+	645.19351	230.0
[M+H-H2O]+	589.22761	224.9
[M+HCOO]-	651.22855	230.2
[M+CH3COO]-	665.24420	263.2
[M+Na-2H]-	627.20502	222.3
[M]+	606.22980	237.0
[M]-	606.23090	237.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.23763

228.7

[M+Na]+

629.21957

238.5

[M-H]-

605.22307

241.3

[M+NH4]+

624.26417

232.2

[M+K]+

645.19351

230.0

[M+H-H2O]+

589.22761

224.9

[M+HCOO]-

651.22855

230.2

[M+CH3COO]-

665.24420

263.2

[M+Na-2H]-

627.20502

222.3

[M]+

606.22980

237.0

[M]-

606.23090

237.0

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

4-cyclopentene-1,3-dione, 2-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]-4,5-dichloro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe