PubChemLite - Rilematovir (C21H20ClF3N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCCN1C2=C(C=C(C=C2)Cl)C=C1CN3C4=C(C=CN=C4)N(C3=O)CC(F)(F)F

InChI

InChI=1S/C21H20ClF3N4O3S/c1-33(31,32)8-2-7-27-16(10-14-9-15(22)3-4-17(14)27)12-28-19-11-26-6-5-18(19)29(20(28)30)13-21(23,24)25/h3-6,9-11H,2,7-8,12-13H2,1H3

InChIKey

GTQTUABHRCWVLL-UHFFFAOYSA-N

Compound name

3-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one

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]+	501.09694	212.6
[M+Na]+	523.07888	223.4
[M+NH4]+	518.12348	215.3
[M+K]+	539.05282	219.0
[M-H]-	499.08238	208.8
[M+Na-2H]-	521.06433	214.6
[M]+	500.08911	213.5
[M]-	500.09021	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.09694

212.6

[M+Na]+

523.07888

223.4

[M+NH4]+

518.12348

215.3

[M+K]+

539.05282

219.0

[M-H]-

499.08238

208.8

[M+Na-2H]-

521.06433

214.6

[M]+

500.08911

213.5

[M]-

500.09021

213.5

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

Rilematovir

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe