PubChemLite - 324566-08-7 (C24H21ClN2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C2N(C1C3=CC=CC=C3Cl)C(=O)/C(=C\C4=CC=CC=C4OC)/S2)C

InChI

InChI=1S/C24H21ClN2O4S/c1-4-31-23(29)20-14(2)26-24-27(21(20)16-10-6-7-11-17(16)25)22(28)19(32-24)13-15-9-5-8-12-18(15)30-3/h5-13,21H,4H2,1-3H3/b19-13+

InChIKey

XTZAJQZWFKZDRZ-CPNJWEJPSA-N

Compound name

ethyl (2E)-5-(2-chlorophenyl)-2-[(2-methoxyphenyl)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]+	469.09834	211.3
[M+Na]+	491.08028	223.0
[M-H]-	467.08378	220.8
[M+NH4]+	486.12488	221.6
[M+K]+	507.05422	215.4
[M+H-H2O]+	451.08832	202.4
[M+HCOO]-	513.08926	222.1
[M+CH3COO]-	527.10491	221.0
[M+Na-2H]-	489.06573	208.1
[M]+	468.09051	221.8
[M]-	468.09161	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.09834

211.3

[M+Na]+

491.08028

223.0

[M-H]-

467.08378

220.8

[M+NH4]+

486.12488

221.6

[M+K]+

507.05422

215.4

[M+H-H2O]+

451.08832

202.4

[M+HCOO]-

513.08926

222.1

[M+CH3COO]-

527.10491

221.0

[M+Na-2H]-

489.06573

208.1

[M]+

468.09051

221.8

[M]-

468.09161

221.8

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

324566-08-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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