CID 115524575

2305254-07-1

Structural Information

Molecular Formula
C12H15F2NO2
SMILES
CCOC(=O)C(CC1=CC=C(C=C1)C(F)F)N
InChI
InChI=1S/C12H15F2NO2/c1-2-17-12(16)10(15)7-8-3-5-9(6-4-8)11(13)14/h3-6,10-11H,2,7,15H2,1H3
InChIKey
HDEDXUYXELDYHT-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-[4-(difluoromethyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.10709 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.11437 154.0
[M+Na]+ 266.09631 159.8
[M-H]- 242.09981 154.2
[M+NH4]+ 261.14091 170.7
[M+K]+ 282.07025 157.8
[M+H-H2O]+ 226.10435 145.6
[M+HCOO]- 288.10529 173.5
[M+CH3COO]- 302.12094 196.3
[M+Na-2H]- 264.08176 154.1
[M]+ 243.10654 151.4
[M]- 243.10764 151.4
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.