CID 38494

1-(4-fluorophenyl)-4-((4-(3-(trifluoromethyl)phenyl)cyclohexyl)amino)butan-1-one--hydrogen chloride (1/1)

Structural Information

Molecular Formula
C23H25F4NO
SMILES
C1CC(CCC1C2=CC(=CC=C2)C(F)(F)F)NCCCC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H25F4NO/c24-20-10-6-17(7-11-20)22(29)5-2-14-28-21-12-8-16(9-13-21)18-3-1-4-19(15-18)23(25,26)27/h1,3-4,6-7,10-11,15-16,21,28H,2,5,8-9,12-14H2
InChIKey
NRJHFDUDBSDAEU-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-4-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]amino]butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

407.18723 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19451 197.6
[M+Na]+ 430.17645 201.0
[M-H]- 406.17995 200.3
[M+NH4]+ 425.22105 207.1
[M+K]+ 446.15039 194.1
[M+H-H2O]+ 390.18449 184.3
[M+HCOO]- 452.18543 210.2
[M+CH3COO]- 466.20108 226.7
[M+Na-2H]- 428.16190 195.4
[M]+ 407.18668 188.3
[M]- 407.18778 188.3
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.