PubChemLite - 312937-32-9 (C25H21ClN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C\C4=CC=C(C=C4)OC(=O)C)/S2)C

InChI

InChI=1S/C25H21ClN2O5S/c1-4-32-24(31)21-14(2)27-25-28(22(21)18-7-5-6-8-19(18)26)23(30)20(34-25)13-16-9-11-17(12-10-16)33-15(3)29/h5-13,22H,4H2,1-3H3/b20-13+

InChIKey

HGKUXOHWMYKBOG-DEDYPNTBSA-N

Compound name

ethyl (2E)-2-[(4-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-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]+	497.09325	216.7
[M+Na]+	519.07519	227.4
[M-H]-	495.07869	226.2
[M+NH4]+	514.11979	225.6
[M+K]+	535.04913	220.6
[M+H-H2O]+	479.08323	208.0
[M+HCOO]-	541.08417	226.6
[M+CH3COO]-	555.09982	236.2
[M+Na-2H]-	517.06064	212.6
[M]+	496.08542	227.7
[M]-	496.08652	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.09325

216.7

[M+Na]+

519.07519

227.4

[M-H]-

495.07869

226.2

[M+NH4]+

514.11979

225.6

[M+K]+

535.04913

220.6

[M+H-H2O]+

479.08323

208.0

[M+HCOO]-

541.08417

226.6

[M+CH3COO]-

555.09982

236.2

[M+Na-2H]-

517.06064

212.6

[M]+

496.08542

227.7

[M]-

496.08652

227.7

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

312937-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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