374542-07-1 (C21H25N5O2S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)C)/SC1=S

InChI

InChI=1S/C21H25N5O2S2/c1-3-4-8-26-20(28)16(30-21(26)29)14-15-18(24-12-10-23(2)11-13-24)22-17-7-5-6-9-25(17)19(15)27/h5-7,9,14H,3-4,8,10-13H2,1-2H3/b16-14-

InChIKey

AXPDACFYRIGESK-PEZBUJJGSA-N

Compound name

(5Z)-3-butyl-5-[[2-(4-methylpiperazin-1-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]+	444.152236	205.8
[M+Na]+	466.134178	215.0
[M-H]-	442.137684	209.2
[M+NH4]+	461.178783	212.6
[M+K]+	482.108118	205.6
[M+H-H2O]+	426.142220	197.1
[M+HCOO]-	488.143161	207.6
[M+CH3COO]-	502.158811	212.2
[M+Na-2H]-	464.119626	199.1
[M]+	443.14441142	206.1
[M]-	443.14550858	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.152236

205.8

[M+Na]+

466.134178

215.0

[M-H]-

442.137684

209.2

[M+NH4]+

461.178783

212.6

[M+K]+

482.108118

205.6

[M+H-H2O]+

426.142220

197.1

[M+HCOO]-

488.143161

207.6

[M+CH3COO]-

502.158811

212.2

[M+Na-2H]-

464.119626

199.1

[M]+

443.14441142

206.1

[M]-

443.14550858

206.1

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

374542-07-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe