PubChemLite - Schembl25385240 (C20H18FN5O4S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=NSC(=N2)C(=O)NC34CC(C3)(C4)C5=NC(=NO5)C6=CC=C(C=C6)F

InChI

InChI=1S/C20H18FN5O4S2/c1-32(28,29)20(6-7-20)16-23-15(31-26-16)14(27)24-19-8-18(9-19,10-19)17-22-13(25-30-17)11-2-4-12(21)5-3-11/h2-5H,6-10H2,1H3,(H,24,27)

InChIKey

CKSGMMMNMZGKBM-UHFFFAOYSA-N

Compound name

N-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[1.1.1]pentanyl]-3-(1-methylsulfonylcyclopropyl)-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]+	476.08571	194.5
[M+Na]+	498.06765	196.0
[M-H]-	474.07115	199.6
[M+NH4]+	493.11225	186.7
[M+K]+	514.04159	201.7
[M+H-H2O]+	458.07569	178.3
[M+HCOO]-	520.07663	195.7
[M+CH3COO]-	534.09228	197.8
[M+Na-2H]-	496.05310	196.2
[M]+	475.07788	222.7
[M]-	475.07898	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.08571

194.5

[M+Na]+

498.06765

196.0

[M-H]-

474.07115

199.6

[M+NH4]+

493.11225

186.7

[M+K]+

514.04159

201.7

[M+H-H2O]+

458.07569

178.3

[M+HCOO]-

520.07663

195.7

[M+CH3COO]-

534.09228

197.8

[M+Na-2H]-

496.05310

196.2

[M]+

475.07788

222.7

[M]-

475.07898

222.7

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

Schembl25385240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe