CID 52911611

Padsevonil

Structural Information

Molecular Formula
C14H14ClF5N4O2S
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

compound 2d structure
3
Annotation Hits

7
References

27
Patents

432.04462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.05190 194.1
[M+Na]+ 455.03384 198.1
[M+NH4]+ 450.07844 195.4
[M+K]+ 471.00778 197.3
[M-H]- 431.03734 186.8
[M+Na-2H]- 453.01929 192.1
[M]+ 432.04407 192.6
[M]- 432.04517 192.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe