PubChemLite - Nsc648907 (C27H35N3OS)

Structural Information

Molecular Formula

SMILES

CCCCN\1C(=CS/C1=N/N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C3=CC=CC=C3

InChI

InChI=1S/C27H35N3OS/c1-8-9-15-30-23(19-13-11-10-12-14-19)18-32-25(30)29-28-20-16-21(26(2,3)4)24(31)22(17-20)27(5,6)7/h10-14,16-18H,8-9,15H2,1-7H3/b29-25+

InChIKey

OCHXXBHRGSCTPO-XLVZBRSZSA-N

Compound name

2,6-ditert-butyl-4-[(E)-(3-butyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]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]+	450.25738	216.3
[M+Na]+	472.23932	223.1
[M-H]-	448.24282	227.4
[M+NH4]+	467.28392	227.9
[M+K]+	488.21326	216.7
[M+H-H2O]+	432.24736	206.7
[M+HCOO]-	494.24830	233.2
[M+CH3COO]-	508.26395	241.4
[M+Na-2H]-	470.22477	214.5
[M]+	449.24955	221.6
[M]-	449.25065	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.25738

216.3

[M+Na]+

472.23932

223.1

[M-H]-

448.24282

227.4

[M+NH4]+

467.28392

227.9

[M+K]+

488.21326

216.7

[M+H-H2O]+

432.24736

206.7

[M+HCOO]-

494.24830

233.2

[M+CH3COO]-

508.26395

241.4

[M+Na-2H]-

470.22477

214.5

[M]+

449.24955

221.6

[M]-

449.25065

221.6

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

Nsc648907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe