PubChemLite - Schembl25385991 (C23H22ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H22ClN3O4S/c1-32(29,30)23(9-10-23)19-7-6-17(31-19)20(28)25-22-12-21(13-22,14-22)18-8-11-27(26-18)16-4-2-15(24)3-5-16/h2-8,11H,9-10,12-14H2,1H3,(H,25,28)

InChIKey

MGVHIDSFOPVVDZ-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-chlorophenyl)pyrazol-3-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]+	472.10924	190.4
[M+Na]+	494.09118	193.9
[M-H]-	470.09468	199.7
[M+NH4]+	489.13578	185.7
[M+K]+	510.06512	198.5
[M+H-H2O]+	454.09922	176.6
[M+HCOO]-	516.10016	194.4
[M+CH3COO]-	530.11581	195.9
[M+Na-2H]-	492.07663	193.0
[M]+	471.10141	221.1
[M]-	471.10251	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.10924

190.4

[M+Na]+

494.09118

193.9

[M-H]-

470.09468

199.7

[M+NH4]+

489.13578

185.7

[M+K]+

510.06512

198.5

[M+H-H2O]+

454.09922

176.6

[M+HCOO]-

516.10016

194.4

[M+CH3COO]-

530.11581

195.9

[M+Na-2H]-

492.07663

193.0

[M]+

471.10141

221.1

[M]-

471.10251

221.1

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

Schembl25385991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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