380882-30-4 (C21H25N5O2S2)

Structural Information

Molecular Formula

SMILES

CCN1CCN(CC1)C2=C(C(=O)N3C=CC=C(C3=N2)C)/C=C/4\C(=O)N(C(=S)S4)CC

InChI

InChI=1S/C21H25N5O2S2/c1-4-23-9-11-24(12-10-23)18-15(13-16-20(28)25(5-2)21(29)30-16)19(27)26-8-6-7-14(3)17(26)22-18/h6-8,13H,4-5,9-12H2,1-3H3/b16-13+

InChIKey

YFPKYYLWFFKOFW-DTQAZKPQSA-N

Compound name

(5E)-3-ethyl-5-[[2-(4-ethylpiperazin-1-yl)-9-methyl-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	206.7
[M+Na]+	466.134178	216.5
[M-H]-	442.137684	210.3
[M+NH4]+	461.178783	213.6
[M+K]+	482.108118	207.1
[M+H-H2O]+	426.142220	198.2
[M+HCOO]-	488.143161	208.3
[M+CH3COO]-	502.158811	213.3
[M+Na-2H]-	464.119626	199.2
[M]+	443.14441142	207.4
[M]-	443.14550858	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.152236

206.7

[M+Na]+

466.134178

216.5

[M-H]-

442.137684

210.3

[M+NH4]+

461.178783

213.6

[M+K]+

482.108118

207.1

[M+H-H2O]+

426.142220

198.2

[M+HCOO]-

488.143161

208.3

[M+CH3COO]-

502.158811

213.3

[M+Na-2H]-

464.119626

199.2

[M]+

443.14441142

207.4

[M]-

443.14550858

207.4

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

380882-30-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe