PubChemLite - 609795-49-5 (C24H19ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=CC=C3Cl)/SC2=N1)C4=CC=C(C=C4)C(=O)OC)C(=O)OC

InChI

InChI=1S/C24H19ClN2O5S/c1-13-19(23(30)32-3)20(14-8-10-15(11-9-14)22(29)31-2)27-21(28)18(33-24(27)26-13)12-16-6-4-5-7-17(16)25/h4-12,20H,1-3H3/b18-12+

InChIKey

UMBFZIIHIIOXSR-LDADJPATSA-N

Compound name

methyl (2E)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-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]+	483.07758	212.4
[M+Na]+	505.05952	223.6
[M-H]-	481.06302	222.1
[M+NH4]+	500.10412	221.9
[M+K]+	521.03346	217.0
[M+H-H2O]+	465.06756	203.9
[M+HCOO]-	527.06850	222.6
[M+CH3COO]-	541.08415	233.4
[M+Na-2H]-	503.04497	208.7
[M]+	482.06975	223.1
[M]-	482.07085	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.07758

212.4

[M+Na]+

505.05952

223.6

[M-H]-

481.06302

222.1

[M+NH4]+

500.10412

221.9

[M+K]+

521.03346

217.0

[M+H-H2O]+

465.06756

203.9

[M+HCOO]-

527.06850

222.6

[M+CH3COO]-

541.08415

233.4

[M+Na-2H]-

503.04497

208.7

[M]+

482.06975

223.1

[M]-

482.07085

223.1

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

609795-49-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe