CID 218622

40943-95-1

Structural Information

Molecular Formula
C23H29FN2O2S
SMILES
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)CC(CSC3=CC=CC=C3)O
InChI
InChI=1S/C23H29FN2O2S/c24-20-10-8-19(9-11-20)23(28)7-4-12-25-13-15-26(16-14-25)17-21(27)18-29-22-5-2-1-3-6-22/h1-3,5-6,8-11,21,27H,4,7,12-18H2
InChIKey
XOKHKCDGEGZIKH-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[4-(2-hydroxy-3-phenylsulfanylpropyl)piperazin-1-yl]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1934 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20068 198.9
[M+Na]+ 439.18262 200.9
[M-H]- 415.18612 201.0
[M+NH4]+ 434.22722 205.3
[M+K]+ 455.15656 193.9
[M+H-H2O]+ 399.19066 187.3
[M+HCOO]- 461.19160 205.7
[M+CH3COO]- 475.20725 221.8
[M+Na-2H]- 437.16807 195.1
[M]+ 416.19285 196.2
[M]- 416.19395 196.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.