CID 3065071

O-cresol, 4-cyclohexyl-alpha-(4-(alpha,alpha,alpha-trifluoro-m-tolyl)-1-piperazinyl)-

Structural Information

Molecular Formula
C24H29F3N2O
SMILES
C1CCC(CC1)C2=CC(=C(C=C2)O)CN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C24H29F3N2O/c25-24(26,27)21-7-4-8-22(16-21)29-13-11-28(12-14-29)17-20-15-19(9-10-23(20)30)18-5-2-1-3-6-18/h4,7-10,15-16,18,30H,1-3,5-6,11-14,17H2
InChIKey
ZKBXIHJKOURSFE-UHFFFAOYSA-N
Compound name
4-cyclohexyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.2232 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.23048 204.8
[M+Na]+ 441.21242 207.2
[M-H]- 417.21592 207.2
[M+NH4]+ 436.25702 210.3
[M+K]+ 457.18636 199.2
[M+H-H2O]+ 401.22046 189.9
[M+HCOO]- 463.22140 210.5
[M+CH3COO]- 477.23705 209.2
[M+Na-2H]- 439.19787 201.6
[M]+ 418.22265 191.6
[M]- 418.22375 191.6
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.