PubChemLite - (bis(3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene)cyclopropylidene)propanedinitrile (C34H40N2O2)

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=C(C#N)C#N)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C34H40N2O2/c1-31(2,3)22-13-19(14-23(29(22)37)32(4,5)6)26-27(28(26)21(17-35)18-36)20-15-24(33(7,8)9)30(38)25(16-20)34(10,11)12/h13-16H,1-12H3

InChIKey

ZLFMSZWJQSGGBH-UHFFFAOYSA-N

Compound name

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

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]+	509.31628	222.6
[M+Na]+	531.29822	237.8
[M-H]-	507.30172	232.1
[M+NH4]+	526.34282	227.7
[M+K]+	547.27216	227.0
[M+H-H2O]+	491.30626	212.6
[M+HCOO]-	553.30720	228.7
[M+CH3COO]-	567.32285	258.1
[M+Na-2H]-	529.28367	219.2
[M]+	508.30845	219.2
[M]-	508.30955	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.31628

222.6

[M+Na]+

531.29822

237.8

[M-H]-

507.30172

232.1

[M+NH4]+

526.34282

227.7

[M+K]+

547.27216

227.0

[M+H-H2O]+

491.30626

212.6

[M+HCOO]-

553.30720

228.7

[M+CH3COO]-

567.32285

258.1

[M+Na-2H]-

529.28367

219.2

[M]+

508.30845

219.2

[M]-

508.30955

219.2

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

(bis(3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene)cyclopropylidene)propanedinitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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