PubChemLite - Nsc648906 (C30H33N3OS)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=N/N=C/2\N(C(=CS2)C3=CC=CC=C3)CC4=CC=CC=C4)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C30H33N3OS/c1-29(2,3)24-17-23(18-25(27(24)34)30(4,5)6)31-32-28-33(19-21-13-9-7-10-14-21)26(20-35-28)22-15-11-8-12-16-22/h7-18,20H,19H2,1-6H3/b32-28+

InChIKey

PUIKMOAPSPWPER-VEWQFJOQSA-N

Compound name

4-[(E)-(3-benzyl-4-phenyl-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]+	484.24172	224.7
[M+Na]+	506.22366	231.5
[M-H]-	482.22716	238.7
[M+NH4]+	501.26826	234.2
[M+K]+	522.19760	224.2
[M+H-H2O]+	466.23170	213.9
[M+HCOO]-	528.23264	241.9
[M+CH3COO]-	542.24829	245.9
[M+Na-2H]-	504.20911	223.7
[M]+	483.23389	228.3
[M]-	483.23499	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.24172

224.7

[M+Na]+

506.22366

231.5

[M-H]-

482.22716

238.7

[M+NH4]+

501.26826

234.2

[M+K]+

522.19760

224.2

[M+H-H2O]+

466.23170

213.9

[M+HCOO]-

528.23264

241.9

[M+CH3COO]-

542.24829

245.9

[M+Na-2H]-

504.20911

223.7

[M]+

483.23389

228.3

[M]-

483.23499

228.3

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

Nsc648906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe