PubChemLite - Padsevonil (C14H14ClF5N4O2S)

Structural Information

Molecular Formula

SMILES

COCC1=NN2C(=C(N=C2S1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl

InChI

InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1

InChIKey

DCXFIOLWWRXEQH-SSDOTTSWSA-N

Compound name

(4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-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]+	433.05190	192.1
[M+Na]+	455.03384	204.8
[M-H]-	431.03734	190.8
[M+NH4]+	450.07844	205.4
[M+K]+	471.00778	199.5
[M+H-H2O]+	415.04188	182.5
[M+HCOO]-	477.04282	195.1
[M+CH3COO]-	491.05847	220.9
[M+Na-2H]-	453.01929	186.9
[M]+	432.04407	195.4
[M]-	432.04517	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.05190

192.1

[M+Na]+

455.03384

204.8

[M-H]-

431.03734

190.8

[M+NH4]+

450.07844

205.4

[M+K]+

471.00778

199.5

[M+H-H2O]+

415.04188

182.5

[M+HCOO]-

477.04282

195.1

[M+CH3COO]-

491.05847

220.9

[M+Na-2H]-

453.01929

186.9

[M]+

432.04407

195.4

[M]-

432.04517

195.4

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

Padsevonil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe