CID 3051824

Lj 1144

Structural Information

Molecular Formula
C18H23F3N2O
SMILES
C1CCC(=O)C(C1)CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C18H23F3N2O/c19-18(20,21)15-5-3-6-16(12-15)23-10-8-22(9-11-23)13-14-4-1-2-7-17(14)24/h3,5-6,12,14H,1-2,4,7-11,13H2
InChIKey
CYWJZCBNPRNQEJ-UHFFFAOYSA-N
Compound name
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

340.17624 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.18352 182.8
[M+Na]+ 363.16546 186.5
[M-H]- 339.16896 183.9
[M+NH4]+ 358.21006 192.7
[M+K]+ 379.13940 180.7
[M+H-H2O]+ 323.17350 169.6
[M+HCOO]- 385.17444 191.2
[M+CH3COO]- 399.19009 209.9
[M+Na-2H]- 361.15091 181.5
[M]+ 340.17569 170.9
[M]- 340.17679 170.9
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