372494-23-0 (C21H25N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)C)/SC1=S

InChI

InChI=1S/C21H25N5O2S2/c1-14(2)13-26-20(28)16(30-21(26)29)12-15-18(24-10-8-23(3)9-11-24)22-17-6-4-5-7-25(17)19(15)27/h4-7,12,14H,8-11,13H2,1-3H3/b16-12-

InChIKey

CCUDJDDXJYBREZ-VBKFSLOCSA-N

Compound name

(5Z)-5-[[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(2-methylpropyl)-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]+	444.152236	205.1
[M+Na]+	466.134178	213.8
[M-H]-	442.137684	208.5
[M+NH4]+	461.178783	211.7
[M+K]+	482.108118	205.0
[M+H-H2O]+	426.142220	196.6
[M+HCOO]-	488.143161	205.8
[M+CH3COO]-	502.158811	211.4
[M+Na-2H]-	464.119626	197.7
[M]+	443.14441142	205.0
[M]-	443.14550858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.152236

205.1

[M+Na]+

466.134178

213.8

[M-H]-

442.137684

208.5

[M+NH4]+

461.178783

211.7

[M+K]+

482.108118

205.0

[M+H-H2O]+

426.142220

196.6

[M+HCOO]-

488.143161

205.8

[M+CH3COO]-

502.158811

211.4

[M+Na-2H]-

464.119626

197.7

[M]+

443.14441142

205.0

[M]-

443.14550858

205.0

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

372494-23-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe