PubChemLite - 469879-32-1 (C25H26N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC(=C(C2=O)/C=C\3/C(=O)N(C(=S)S3)CC(C)C)NCCC4=CC=CC=C4

InChI

InChI=1S/C25H26N4O2S2/c1-16(2)15-29-24(31)20(33-25(29)32)14-19-21(26-12-11-18-9-5-4-6-10-18)27-22-17(3)8-7-13-28(22)23(19)30/h4-10,13-14,16,26H,11-12,15H2,1-3H3/b20-14-

InChIKey

PJIAFPPFLAITQK-ZHZULCJRSA-N

Compound name

(5Z)-5-[[9-methyl-4-oxo-2-(2-phenylethylamino)pyrido[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]+	479.15700	214.0
[M+Na]+	501.13894	222.7
[M-H]-	477.14244	220.4
[M+NH4]+	496.18354	221.6
[M+K]+	517.11288	212.9
[M+H-H2O]+	461.14698	205.3
[M+HCOO]-	523.14792	220.8
[M+CH3COO]-	537.16357	221.0
[M+Na-2H]-	499.12439	209.1
[M]+	478.14917	217.5
[M]-	478.15027	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.15700

214.0

[M+Na]+

501.13894

222.7

[M-H]-

477.14244

220.4

[M+NH4]+

496.18354

221.6

[M+K]+

517.11288

212.9

[M+H-H2O]+

461.14698

205.3

[M+HCOO]-

523.14792

220.8

[M+CH3COO]-

537.16357

221.0

[M+Na-2H]-

499.12439

209.1

[M]+

478.14917

217.5

[M]-

478.15027

217.5

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

469879-32-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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