PubChemLite - 374085-90-2 (C20H23N5O2S2)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)/C(=C/C2=C(N=C3C=CC=CN3C2=O)N4CCN(CC4)C)/SC1=S

InChI

InChI=1S/C20H23N5O2S2/c1-13(2)25-19(27)15(29-20(25)28)12-14-17(23-10-8-22(3)9-11-23)21-16-6-4-5-7-24(16)18(14)26/h4-7,12-13H,8-11H2,1-3H3/b15-12-

InChIKey

SQVMQQFSYKLDLD-QINSGFPZSA-N

Compound name

(5Z)-5-[[2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-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]+	430.13658	201.3
[M+Na]+	452.11852	210.5
[M-H]-	428.12202	205.0
[M+NH4]+	447.16312	208.6
[M+K]+	468.09246	201.9
[M+H-H2O]+	412.12656	193.1
[M+HCOO]-	474.12750	202.4
[M+CH3COO]-	488.14315	208.1
[M+Na-2H]-	450.10397	194.4
[M]+	429.12875	201.0
[M]-	429.12985	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.13658

201.3

[M+Na]+

452.11852

210.5

[M-H]-

428.12202

205.0

[M+NH4]+

447.16312

208.6

[M+K]+

468.09246

201.9

[M+H-H2O]+

412.12656

193.1

[M+HCOO]-

474.12750

202.4

[M+CH3COO]-

488.14315

208.1

[M+Na-2H]-

450.10397

194.4

[M]+

429.12875

201.0

[M]-

429.12985

201.0

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

374085-90-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe