PubChemLite - Nsc648908 (C32H36BrN3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N\2C(=CS/C2=N\N=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C4=CC=C(C=C4)Br)C

InChI

InChI=1S/C32H36BrN3OS/c1-19-14-20(2)28(21(3)15-19)36-27(22-10-12-23(33)13-11-22)18-38-30(36)35-34-24-16-25(31(4,5)6)29(37)26(17-24)32(7,8)9/h10-18H,1-9H3/b35-30-

InChIKey

DYFJJERSQGKXLB-GXVXDJONSA-N

Compound name

4-[(Z)-[4-(4-bromophenyl)-3-(2,4,6-trimethylphenyl)-1,3-thiazol-2-ylidene]hydrazinylidene]-2,6-ditert-butylcyclohexa-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]+	590.18358	235.3
[M+Na]+	612.16552	246.4
[M-H]-	588.16902	251.8
[M+NH4]+	607.21012	245.6
[M+K]+	628.13946	232.1
[M+H-H2O]+	572.17356	231.3
[M+HCOO]-	634.17450	249.4
[M+CH3COO]-	648.19015	261.1
[M+Na-2H]-	610.15097	232.6
[M]+	589.17575	259.0
[M]-	589.17685	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.18358

235.3

[M+Na]+

612.16552

246.4

[M-H]-

588.16902

251.8

[M+NH4]+

607.21012

245.6

[M+K]+

628.13946

232.1

[M+H-H2O]+

572.17356

231.3

[M+HCOO]-

634.17450

249.4

[M+CH3COO]-

648.19015

261.1

[M+Na-2H]-

610.15097

232.6

[M]+

589.17575

259.0

[M]-

589.17685

259.0

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

Nsc648908

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe