PubChemLite - 351516-52-4 (C24H21ClN2O3S2)

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)Cl)/S2)C

InChI

InChI=1S/C24H21ClN2O3S2/c1-4-30-23(29)20-14(2)26-24-27(21(20)16-7-11-18(31-3)12-8-16)22(28)19(32-24)13-15-5-9-17(25)10-6-15/h5-13,21H,4H2,1-3H3/b19-13+

InChIKey

XFRWGAYRLQDVTD-CPNJWEJPSA-N

Compound name

ethyl (2E)-2-[(4-chlorophenyl)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]+	485.07548	212.5
[M+Na]+	507.05742	224.5
[M-H]-	483.06092	221.5
[M+NH4]+	502.10202	222.8
[M+K]+	523.03136	215.4
[M+H-H2O]+	467.06546	205.1
[M+HCOO]-	529.06640	218.3
[M+CH3COO]-	543.08205	221.6
[M+Na-2H]-	505.04287	208.5
[M]+	484.06765	222.6
[M]-	484.06875	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.07548

212.5

[M+Na]+

507.05742

224.5

[M-H]-

483.06092

221.5

[M+NH4]+

502.10202

222.8

[M+K]+

523.03136

215.4

[M+H-H2O]+

467.06546

205.1

[M+HCOO]-

529.06640

218.3

[M+CH3COO]-

543.08205

221.6

[M+Na-2H]-

505.04287

208.5

[M]+

484.06765

222.6

[M]-

484.06875

222.6

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

351516-52-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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