PubChemLite - Schembl25385050 (C22H20ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=CC=C(O2)C(=O)NC34CC(C3)(C4)C5=NC(=CS5)C6=NC=C(C=C6)Cl

InChI

InChI=1S/C22H20ClN3O4S2/c1-32(28,29)22(6-7-22)17-5-4-16(30-17)18(27)26-21-10-20(11-21,12-21)19-25-15(9-31-19)14-3-2-13(23)8-24-14/h2-5,8-9H,6-7,10-12H2,1H3,(H,26,27)

InChIKey

KMGPDDCSCGZFRX-UHFFFAOYSA-N

Compound name

N-[3-[4-(5-chloro-2-pyridinyl)-1,3-thiazol-2-yl]-1-bicyclo[1.1.1]pentanyl]-5-(1-methylsulfonylcyclopropyl)furan-2-carboxamide

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]+	490.06566	184.3
[M+Na]+	512.04760	185.9
[M-H]-	488.05110	192.1
[M+NH4]+	507.09220	178.8
[M+K]+	528.02154	191.3
[M+H-H2O]+	472.05564	170.2
[M+HCOO]-	534.05658	184.7
[M+CH3COO]-	548.07223	189.0
[M+Na-2H]-	510.03305	187.5
[M]+	489.05783	214.8
[M]-	489.05893	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.06566

184.3

[M+Na]+

512.04760

185.9

[M-H]-

488.05110

192.1

[M+NH4]+

507.09220

178.8

[M+K]+

528.02154

191.3

[M+H-H2O]+

472.05564

170.2

[M+HCOO]-

534.05658

184.7

[M+CH3COO]-

548.07223

189.0

[M+Na-2H]-

510.03305

187.5

[M]+

489.05783

214.8

[M]-

489.05893

214.8

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

Schembl25385050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe