PubChemLite - 361995-89-3 (C19H18N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC=C)NCC=C

InChI

InChI=1S/C19H18N4O2S2/c1-4-8-20-15-13(11-14-18(25)23(9-5-2)19(26)27-14)17(24)22-10-6-7-12(3)16(22)21-15/h4-7,10-11,20H,1-2,8-9H2,3H3/b14-11-

InChIKey

ZZUJLAQOLXNPJZ-KAMYIIQDSA-N

Compound name

(5Z)-5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-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]+	399.09441	193.1
[M+Na]+	421.07635	204.0
[M-H]-	397.07985	196.9
[M+NH4]+	416.12095	204.4
[M+K]+	437.05029	193.8
[M+H-H2O]+	381.08439	185.9
[M+HCOO]-	443.08533	201.6
[M+CH3COO]-	457.10098	223.2
[M+Na-2H]-	419.06180	189.0
[M]+	398.08658	196.3
[M]-	398.08768	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.09441

193.1

[M+Na]+

421.07635

204.0

[M-H]-

397.07985

196.9

[M+NH4]+

416.12095

204.4

[M+K]+

437.05029

193.8

[M+H-H2O]+

381.08439

185.9

[M+HCOO]-

443.08533

201.6

[M+CH3COO]-

457.10098

223.2

[M+Na-2H]-

419.06180

189.0

[M]+

398.08658

196.3

[M]-

398.08768

196.3

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

361995-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe