PubChemLite - Schembl25387109 (C22H21ClN4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H21ClN4O4S/c1-32(29,30)22(8-9-22)18-7-6-16(31-18)19(28)25-21-11-20(12-21,13-21)17-10-24-27(26-17)15-4-2-14(23)3-5-15/h2-7,10H,8-9,11-13H2,1H3,(H,25,28)

InChIKey

STOQLLIVCVEZII-UHFFFAOYSA-N

Compound name

N-[3-[2-(4-chlorophenyl)triazol-4-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]+	473.10448	192.1
[M+Na]+	495.08642	195.7
[M-H]-	471.08992	200.4
[M+NH4]+	490.13102	186.3
[M+K]+	511.06036	200.4
[M+H-H2O]+	455.09446	177.6
[M+HCOO]-	517.09540	195.4
[M+CH3COO]-	531.11105	197.2
[M+Na-2H]-	493.07187	194.5
[M]+	472.09665	222.6
[M]-	472.09775	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.10448

192.1

[M+Na]+

495.08642

195.7

[M-H]-

471.08992

200.4

[M+NH4]+

490.13102

186.3

[M+K]+

511.06036

200.4

[M+H-H2O]+

455.09446

177.6

[M+HCOO]-

517.09540

195.4

[M+CH3COO]-

531.11105

197.2

[M+Na-2H]-

493.07187

194.5

[M]+

472.09665

222.6

[M]-

472.09775

222.6

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

Schembl25387109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe