CID 3041686

Slb 092

Structural Information

Molecular Formula
C13H17F3N2OS
SMILES
C1CN(CCN1CCO)C2=CC(=CC=C2)SC(F)(F)F
InChI
InChI=1S/C13H17F3N2OS/c14-13(15,16)20-12-3-1-2-11(10-12)18-6-4-17(5-7-18)8-9-19/h1-3,10,19H,4-9H2
InChIKey
GDWMKVGPQHNIGJ-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

306.10138 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10866 166.3
[M+Na]+ 329.09060 172.5
[M-H]- 305.09410 164.1
[M+NH4]+ 324.13520 178.3
[M+K]+ 345.06454 166.9
[M+H-H2O]+ 289.09864 155.6
[M+HCOO]- 351.09958 173.0
[M+CH3COO]- 365.11523 198.7
[M+Na-2H]- 327.07605 166.1
[M]+ 306.10083 160.5
[M]- 306.10193 160.5
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

patents stripe