PubChemLite - Nsc659528 (C22H17N3O4S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)/C(=C/N2C(=O)/C(=C/C3=CC=C(C=C3)NC(=O)C)/SC2=S)/C#N

InChI

InChI=1S/C22H17N3O4S3/c1-14-3-9-18(10-4-14)32(28,29)19(12-23)13-25-21(27)20(31-22(25)30)11-16-5-7-17(8-6-16)24-15(2)26/h3-11,13H,1-2H3,(H,24,26)/b19-13+,20-11-

InChIKey

OAZXGSCIYVSZHH-CIEIPTKHSA-N

Compound name

N-[4-[(Z)-[3-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

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]+	484.04540	234.3
[M+Na]+	506.02734	243.0
[M-H]-	482.03084	240.3
[M+NH4]+	501.07194	241.4
[M+K]+	522.00128	233.9
[M+H-H2O]+	466.03538	221.0
[M+HCOO]-	528.03632	234.5
[M+CH3COO]-	542.05197	238.5
[M+Na-2H]-	504.01279	228.8
[M]+	483.03757	229.6
[M]-	483.03867	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.04540

234.3

[M+Na]+

506.02734

243.0

[M-H]-

482.03084

240.3

[M+NH4]+

501.07194

241.4

[M+K]+

522.00128

233.9

[M+H-H2O]+

466.03538

221.0

[M+HCOO]-

528.03632

234.5

[M+CH3COO]-

542.05197

238.5

[M+Na-2H]-

504.01279

228.8

[M]+

483.03757

229.6

[M]-

483.03867

229.6

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

Nsc659528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe