CID 16217861

690632-20-3

Structural Information

Molecular Formula
C13H14F3NO2
SMILES
C1CC2=CC=CC=C2NC1CC(C(=O)O)C(F)(F)F
InChI
InChI=1S/C13H14F3NO2/c14-13(15,16)10(12(18)19)7-9-6-5-8-3-1-2-4-11(8)17-9/h1-4,9-10,17H,5-7H2,(H,18,19)
InChIKey
AXIQSYQEUQWCDQ-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-(1,2,3,4-tetrahydroquinolin-2-ylmethyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.09766 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10494 158.9
[M+Na]+ 296.08688 164.4
[M-H]- 272.09038 154.5
[M+NH4]+ 291.13148 173.0
[M+K]+ 312.06082 159.7
[M+H-H2O]+ 256.09492 150.1
[M+HCOO]- 318.09586 168.6
[M+CH3COO]- 332.11151 193.0
[M+Na-2H]- 294.07233 161.2
[M]+ 273.09711 150.2
[M]- 273.09821 150.2
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.