PubChemLite - Nsc652036 (C18H14N4O2S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H14N4O2S3/c1-3-8-21-14-12(15(23)20-9-19-14)26-17(21)13-16(24)22(18(25)27-13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,19,20,23)/b17-13+

InChIKey

UEHOHKLVDQSIPR-GHRIWEEISA-N

Compound name

(2E)-2-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-3-prop-2-enyl-6H-[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]+	415.03518	194.4
[M+Na]+	437.01712	207.3
[M-H]-	413.02062	199.2
[M+NH4]+	432.06172	205.6
[M+K]+	452.99106	196.8
[M+H-H2O]+	397.02516	190.2
[M+HCOO]-	459.02610	196.1
[M+CH3COO]-	473.04175	202.9
[M+Na-2H]-	435.00257	187.8
[M]+	414.02735	195.2
[M]-	414.02845	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.03518

194.4

[M+Na]+

437.01712

207.3

[M-H]-

413.02062

199.2

[M+NH4]+

432.06172

205.6

[M+K]+

452.99106

196.8

[M+H-H2O]+

397.02516

190.2

[M+HCOO]-

459.02610

196.1

[M+CH3COO]-

473.04175

202.9

[M+Na-2H]-

435.00257

187.8

[M]+

414.02735

195.2

[M]-

414.02845

195.2

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

Nsc652036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe