PubChemLite - Schembl25385403 (C21H20ClN5O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=CC=C(O2)C(=O)NC34CC(C3)(C4)C5=NN(N=N5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C21H20ClN5O4S/c1-32(29,30)21(8-9-21)16-7-6-15(31-16)17(28)23-20-10-19(11-20,12-20)18-24-26-27(25-18)14-4-2-13(22)3-5-14/h2-7H,8-12H2,1H3,(H,23,28)

InChIKey

AQBFJDSDBSTEFX-UHFFFAOYSA-N

Compound name

N-[3-[2-(4-chlorophenyl)tetrazol-5-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]+	474.09972	193.7
[M+Na]+	496.08166	197.5
[M-H]-	472.08516	201.0
[M+NH4]+	491.12626	187.0
[M+K]+	512.05560	202.2
[M+H-H2O]+	456.08970	178.7
[M+HCOO]-	518.09064	196.3
[M+CH3COO]-	532.10629	198.4
[M+Na-2H]-	494.06711	196.0
[M]+	473.09189	223.9
[M]-	473.09299	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.09972

193.7

[M+Na]+

496.08166

197.5

[M-H]-

472.08516

201.0

[M+NH4]+

491.12626

187.0

[M+K]+

512.05560

202.2

[M+H-H2O]+

456.08970

178.7

[M+HCOO]-

518.09064

196.3

[M+CH3COO]-

532.10629

198.4

[M+Na-2H]-

494.06711

196.0

[M]+

473.09189

223.9

[M]-

473.09299

223.9

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

Schembl25385403

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe