618071-98-0 (C21H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)/C(=C/C2=C(N=C3C=CC(=CN3C2=O)C)N4CCOCC4)/SC1=S

InChI

InChI=1S/C21H24N4O3S2/c1-4-14(3)25-20(27)16(30-21(25)29)11-15-18(23-7-9-28-10-8-23)22-17-6-5-13(2)12-24(17)19(15)26/h5-6,11-12,14H,4,7-10H2,1-3H3/b16-11-

InChIKey

NKLSNGIPCJHQKA-WJDWOHSUSA-N

Compound name

(5Z)-3-butan-2-yl-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[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]+	445.136276	204.5
[M+Na]+	467.118218	213.1
[M-H]-	443.121724	209.9
[M+NH4]+	462.162823	211.1
[M+K]+	483.092158	206.2
[M+H-H2O]+	427.126260	196.6
[M+HCOO]-	489.127201	206.0
[M+CH3COO]-	503.142851	211.5
[M+Na-2H]-	465.103666	197.8
[M]+	444.12845142	205.7
[M]-	444.12954858	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.136276

204.5

[M+Na]+

467.118218

213.1

[M-H]-

443.121724

209.9

[M+NH4]+

462.162823

211.1

[M+K]+

483.092158

206.2

[M+H-H2O]+

427.126260

196.6

[M+HCOO]-

489.127201

206.0

[M+CH3COO]-

503.142851

211.5

[M+Na-2H]-

465.103666

197.8

[M]+

444.12845142

205.7

[M]-

444.12954858

205.7

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

618071-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe