PubChemLite - 617697-08-2 (C22H19ClN2O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(N2C(=O)/C(=C\C3=CC=C(C=C3)Cl)/SC2=N1)C4=CC=CS4)C(=O)OCCOC

InChI

InChI=1S/C22H19ClN2O4S2/c1-13-18(21(27)29-10-9-28-2)19(16-4-3-11-30-16)25-20(26)17(31-22(25)24-13)12-14-5-7-15(23)8-6-14/h3-8,11-12,19H,9-10H2,1-2H3/b17-12+

InChIKey

CNGXDDLVHHQKRH-SFQUDFHCSA-N

Compound name

2-methoxyethyl (2E)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-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]+	475.05478	211.3
[M+Na]+	497.03672	224.4
[M-H]-	473.04022	221.6
[M+NH4]+	492.08132	224.0
[M+K]+	513.01066	216.8
[M+H-H2O]+	457.04476	205.4
[M+HCOO]-	519.04570	220.4
[M+CH3COO]-	533.06135	221.7
[M+Na-2H]-	495.02217	206.9
[M]+	474.04695	224.3
[M]-	474.04805	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.05478

211.3

[M+Na]+

497.03672

224.4

[M-H]-

473.04022

221.6

[M+NH4]+

492.08132

224.0

[M+K]+

513.01066

216.8

[M+H-H2O]+

457.04476

205.4

[M+HCOO]-

519.04570

220.4

[M+CH3COO]-

533.06135

221.7

[M+Na-2H]-

495.02217

206.9

[M]+

474.04695

224.3

[M]-

474.04805

224.3

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

617697-08-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe