CID 2738270

Ns00016850

Structural Information

Molecular Formula
C18H22F3NO3
SMILES
C1CCC(CC1)(CC(=O)NCC2=CC(=CC=C2)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C18H22F3NO3/c19-18(20,21)14-6-4-5-13(9-14)12-22-15(23)10-17(11-16(24)25)7-2-1-3-8-17/h4-6,9H,1-3,7-8,10-12H2,(H,22,23)(H,24,25)
InChIKey
SCEMBCXUGREEPL-UHFFFAOYSA-N
Compound name
2-[1-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]cyclohexyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

357.15518 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.162456 182.5
[M+Na]+ 380.144398 185.4
[M-H]- 356.147904 182.3
[M+NH4]+ 375.189003 195.4
[M+K]+ 396.118338 181.4
[M+H-H2O]+ 340.152440 172.9
[M+HCOO]- 402.153381 194.9
[M+CH3COO]- 416.169031 211.6
[M+Na-2H]- 378.129846 182.6
[M]+ 357.15463142 174.4
[M]- 357.15572858 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.