CID 9908431

4-((1-(2-(2,4-difluorophenyl)ethyl)-4-piperidinyl)sulfonyl)benzonitrile

Structural Information

Molecular Formula
C20H20F2N2O2S
SMILES
C1CN(CCC1S(=O)(=O)C2=CC=C(C=C2)C#N)CCC3=C(C=C(C=C3)F)F
InChI
InChI=1S/C20H20F2N2O2S/c21-17-4-3-16(20(22)13-17)7-10-24-11-8-19(9-12-24)27(25,26)18-5-1-15(14-23)2-6-18/h1-6,13,19H,7-12H2
InChIKey
DQDFRZYUWQHTEY-UHFFFAOYSA-N
Compound name
4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

390.12137 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12865 193.7
[M+Na]+ 413.11059 203.0
[M-H]- 389.11409 197.4
[M+NH4]+ 408.15519 202.7
[M+K]+ 429.08453 194.8
[M+H-H2O]+ 373.11863 176.7
[M+HCOO]- 435.11957 201.1
[M+CH3COO]- 449.13522 225.7
[M+Na-2H]- 411.09604 191.9
[M]+ 390.12082 185.9
[M]- 390.12192 185.9
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