CID 3051841

Lj 1196

Structural Information

Molecular Formula
C18H22F4N2O
SMILES
C1CCC(=O)C(C1)CN2CCN(CC2)C3=CC(=C(C=C3)F)C(F)(F)F
InChI
InChI=1S/C18H22F4N2O/c19-16-6-5-14(11-15(16)18(20,21)22)24-9-7-23(8-10-24)12-13-3-1-2-4-17(13)25/h5-6,11,13H,1-4,7-10,12H2
InChIKey
QPBGLWVWDUZYNE-UHFFFAOYSA-N
Compound name
2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.16684 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.17412 186.6
[M+Na]+ 381.15606 191.3
[M-H]- 357.15956 186.7
[M+NH4]+ 376.20066 195.9
[M+K]+ 397.13000 185.0
[M+H-H2O]+ 341.16410 172.7
[M+HCOO]- 403.16504 193.9
[M+CH3COO]- 417.18069 213.8
[M+Na-2H]- 379.14151 184.0
[M]+ 358.16629 174.0
[M]- 358.16739 174.0
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