PubChemLite - 431926-45-3 (C19H20N4O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)NCC=C)/SC1=S

InChI

InChI=1S/C19H20N4O2S2/c1-4-8-20-16-13(17(24)22-9-6-5-7-15(22)21-16)10-14-18(25)23(11-12(2)3)19(26)27-14/h4-7,9-10,12,20H,1,8,11H2,2-3H3/b14-10-

InChIKey

BJZBGJAQBWGBBU-UVTDQMKNSA-N

Compound name

(5Z)-3-(2-methylpropyl)-5-[[4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-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]+	401.11006	193.0
[M+Na]+	423.09200	202.4
[M-H]-	399.09550	196.5
[M+NH4]+	418.13660	204.0
[M+K]+	439.06594	193.5
[M+H-H2O]+	383.10004	185.7
[M+HCOO]-	445.10098	200.3
[M+CH3COO]-	459.11663	223.5
[M+Na-2H]-	421.07745	188.8
[M]+	400.10223	195.9
[M]-	400.10333	195.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.11006

193.0

[M+Na]+

423.09200

202.4

[M-H]-

399.09550

196.5

[M+NH4]+

418.13660

204.0

[M+K]+

439.06594

193.5

[M+H-H2O]+

383.10004

185.7

[M+HCOO]-

445.10098

200.3

[M+CH3COO]-

459.11663

223.5

[M+Na-2H]-

421.07745

188.8

[M]+

400.10223

195.9

[M]-

400.10333

195.9

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

431926-45-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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