CID 3635619

Ethyl 3-amino-3-(2,4-difluorophenyl)propanoate

Structural Information

Molecular Formula
C11H13F2NO2
SMILES
CCOC(=O)CC(C1=C(C=C(C=C1)F)F)N
InChI
InChI=1S/C11H13F2NO2/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5,10H,2,6,14H2,1H3
InChIKey
VNSICQFDYLZXLG-UHFFFAOYSA-N
Compound name
ethyl 3-amino-3-(2,4-difluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

229.09143 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.09871 148.6
[M+Na]+ 252.08065 156.0
[M-H]- 228.08415 149.2
[M+NH4]+ 247.12525 166.2
[M+K]+ 268.05459 153.7
[M+H-H2O]+ 212.08869 140.5
[M+HCOO]- 274.08963 169.4
[M+CH3COO]- 288.10528 193.6
[M+Na-2H]- 250.06610 149.7
[M]+ 229.09088 146.7
[M]- 229.09198 146.7
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

patents stripe