CID 15487674

247134-05-0

Structural Information

Molecular Formula
C13H16F3NO2
SMILES
CCOC(=O)CC(C(F)(F)F)NCC1=CC=CC=C1
InChI
InChI=1S/C13H16F3NO2/c1-2-19-12(18)8-11(13(14,15)16)17-9-10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3
InChIKey
KJXNJNVKUIYFNX-UHFFFAOYSA-N
Compound name
ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.1133 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12058 160.7
[M+Na]+ 298.10252 165.9
[M-H]- 274.10602 159.7
[M+NH4]+ 293.14712 176.2
[M+K]+ 314.07646 163.5
[M+H-H2O]+ 258.11056 151.4
[M+HCOO]- 320.11150 178.8
[M+CH3COO]- 334.12715 200.3
[M+Na-2H]- 296.08797 163.5
[M]+ 275.11275 158.0
[M]- 275.11385 158.0
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.