PubChemLite - Schembl24462287 (C18H16ClN5O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CC1=NSC(=N1)C(=O)NC23CC(C2)(C3)C4=NC(=NO4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C18H16ClN5O4S2/c1-30(26,27)6-12-20-15(29-24-12)14(25)22-18-7-17(8-18,9-18)16-21-13(23-28-16)10-2-4-11(19)5-3-10/h2-5H,6-9H2,1H3,(H,22,25)

InChIKey

WUAATBMLKGSNQW-UHFFFAOYSA-N

Compound name

N-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3-(methylsulfonylmethyl)-1,2,4-thiadiazole-5-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]+	466.04051	185.4
[M+Na]+	488.02245	186.9
[M-H]-	464.02595	189.8
[M+NH4]+	483.06705	180.3
[M+K]+	503.99639	192.6
[M+H-H2O]+	448.03049	167.8
[M+HCOO]-	510.03143	185.3
[M+CH3COO]-	524.04708	189.8
[M+Na-2H]-	486.00790	187.8
[M]+	465.03268	215.3
[M]-	465.03378	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.04051

185.4

[M+Na]+

488.02245

186.9

[M-H]-

464.02595

189.8

[M+NH4]+

483.06705

180.3

[M+K]+

503.99639

192.6

[M+H-H2O]+

448.03049

167.8

[M+HCOO]-

510.03143

185.3

[M+CH3COO]-

524.04708

189.8

[M+Na-2H]-

486.00790

187.8

[M]+

465.03268

215.3

[M]-

465.03378

215.3

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

Schembl24462287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe