PubChemLite - 612079-93-3 (C25H22N2O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)C(=O)OC)/SC2=N1)C4=CC=C(C=C4)SC)C(=O)OC

InChI

InChI=1S/C25H22N2O5S2/c1-14-20(24(30)32-3)21(16-9-11-18(33-4)12-10-16)27-22(28)19(34-25(27)26-14)13-15-5-7-17(8-6-15)23(29)31-2/h5-13,21H,1-4H3/b19-13+

InChIKey

PUJIJOWBYWBBQD-CPNJWEJPSA-N

Compound name

methyl (2E)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-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]+	495.10430	216.6
[M+Na]+	517.08624	226.5
[M-H]-	493.08974	225.3
[M+NH4]+	512.13084	224.9
[M+K]+	533.06018	219.6
[M+H-H2O]+	477.09428	208.4
[M+HCOO]-	539.09522	225.8
[M+CH3COO]-	553.11087	236.4
[M+Na-2H]-	515.07169	212.4
[M]+	494.09647	226.2
[M]-	494.09757	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.10430

216.6

[M+Na]+

517.08624

226.5

[M-H]-

493.08974

225.3

[M+NH4]+

512.13084

224.9

[M+K]+

533.06018

219.6

[M+H-H2O]+

477.09428

208.4

[M+HCOO]-

539.09522

225.8

[M+CH3COO]-

553.11087

236.4

[M+Na-2H]-

515.07169

212.4

[M]+

494.09647

226.2

[M]-

494.09757

226.2

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

612079-93-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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