CID 3051837

Lj 1176

Structural Information

Molecular Formula
C19H25F3N2O
SMILES
C1CCC(C(=O)CC1)CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C19H25F3N2O/c20-19(21,22)16-6-4-7-17(13-16)24-11-9-23(10-12-24)14-15-5-2-1-3-8-18(15)25/h4,6-7,13,15H,1-3,5,8-12,14H2
InChIKey
PROKBTZBRCINEH-UHFFFAOYSA-N
Compound name
2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]cycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.1919 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.19918 179.2
[M+Na]+ 377.18112 181.3
[M-H]- 353.18462 181.4
[M+NH4]+ 372.22572 187.9
[M+K]+ 393.15506 180.2
[M+H-H2O]+ 337.18916 166.7
[M+HCOO]- 399.19010 187.4
[M+CH3COO]- 413.20575 212.7
[M+Na-2H]- 375.16657 177.8
[M]+ 354.19135 165.4
[M]- 354.19245 165.4
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