PubChemLite - Nsc653414 (C19H16N4O2S3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)/C(=C\3/N(C4=C(S3)C(=O)N(C=N4)C)CC=C)/SC2=S

InChI

InChI=1S/C19H16N4O2S3/c1-4-9-22-15-13(16(24)21(3)10-20-15)27-18(22)14-17(25)23(19(26)28-14)12-7-5-11(2)6-8-12/h4-8,10H,1,9H2,2-3H3/b18-14+

InChIKey

ZAHPAUANMATZDI-NBVRZTHBSA-N

Compound name

(2E)-6-methyl-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-7-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]+	429.05083	199.1
[M+Na]+	451.03277	212.6
[M-H]-	427.03627	205.3
[M+NH4]+	446.07737	210.6
[M+K]+	467.00671	202.6
[M+H-H2O]+	411.04081	194.5
[M+HCOO]-	473.04175	201.7
[M+CH3COO]-	487.05740	208.0
[M+Na-2H]-	449.01822	191.6
[M]+	428.04300	202.2
[M]-	428.04410	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.05083

199.1

[M+Na]+

451.03277

212.6

[M-H]-

427.03627

205.3

[M+NH4]+

446.07737

210.6

[M+K]+

467.00671

202.6

[M+H-H2O]+

411.04081

194.5

[M+HCOO]-

473.04175

201.7

[M+CH3COO]-

487.05740

208.0

[M+Na-2H]-

449.01822

191.6

[M]+

428.04300

202.2

[M]-

428.04410

202.2

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

Nsc653414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe