PubChemLite - 300377-46-2 (C25H23ClN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23ClN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-7-9-17(26)10-8-16)23(29)20(34-25)13-15-6-11-18(31-3)19(12-15)32-4/h6-13,22H,5H2,1-4H3/b20-13+

InChIKey

RUXQPMXPPCQKAF-DEDYPNTBSA-N

Compound name

ethyl (2E)-5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-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]+	499.10890	218.2
[M+Na]+	521.09084	229.7
[M-H]-	497.09434	227.8
[M+NH4]+	516.13544	227.3
[M+K]+	537.06478	222.9
[M+H-H2O]+	481.09888	209.2
[M+HCOO]-	543.09982	228.7
[M+CH3COO]-	557.11547	237.8
[M+Na-2H]-	519.07629	214.2
[M]+	498.10107	230.7
[M]-	498.10217	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.10890

218.2

[M+Na]+

521.09084

229.7

[M-H]-

497.09434

227.8

[M+NH4]+

516.13544

227.3

[M+K]+

537.06478

222.9

[M+H-H2O]+

481.09888

209.2

[M+HCOO]-

543.09982

228.7

[M+CH3COO]-

557.11547

237.8

[M+Na-2H]-

519.07629

214.2

[M]+

498.10107

230.7

[M]-

498.10217

230.7

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

300377-46-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe