292641-83-9 (C25H24N2O3S3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=C(C=C3)SC)C(=O)/C(=C\C4=CC=C(C=C4)SC)/S2)C

InChI

InChI=1S/C25H24N2O3S3/c1-5-30-24(29)21-15(2)26-25-27(22(21)17-8-12-19(32-4)13-9-17)23(28)20(33-25)14-16-6-10-18(31-3)11-7-16/h6-14,22H,5H2,1-4H3/b20-14+

InChIKey

WKMXYIKYILIQNF-XSFVSMFZSA-N

Compound name

ethyl (2E)-7-methyl-5-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

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]+	497.102176	214.2
[M+Na]+	519.084118	225.0
[M-H]-	495.087624	221.7
[M+NH4]+	514.128723	223.1
[M+K]+	535.058058	215.0
[M+H-H2O]+	479.092160	207.0
[M+HCOO]-	541.093101	218.8
[M+CH3COO]-	555.108751	222.0
[M+Na-2H]-	517.069566	210.5
[M]+	496.09435142	221.8
[M]-	496.09544858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.102176

214.2

[M+Na]+

519.084118

225.0

[M-H]-

495.087624

221.7

[M+NH4]+

514.128723

223.1

[M+K]+

535.058058

215.0

[M+H-H2O]+

479.092160

207.0

[M+HCOO]-

541.093101

218.8

[M+CH3COO]-

555.108751

222.0

[M+Na-2H]-

517.069566

210.5

[M]+

496.09435142

221.8

[M]-

496.09544858

221.8

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

292641-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe