CID 112694604

2377031-91-7

Structural Information

Molecular Formula
C11H13ClFNO2
SMILES
CCOC(=O)C(CC1=C(C(=CC=C1)Cl)F)N
InChI
InChI=1S/C11H13ClFNO2/c1-2-16-11(15)9(14)6-7-4-3-5-8(12)10(7)13/h3-5,9H,2,6,14H2,1H3
InChIKey
PYNIJNMVBKKGSZ-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-(3-chloro-2-fluorophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.06189 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06917 151.2
[M+Na]+ 268.05111 159.4
[M-H]- 244.05461 153.2
[M+NH4]+ 263.09571 169.3
[M+K]+ 284.02505 155.6
[M+H-H2O]+ 228.05915 145.2
[M+HCOO]- 290.06009 168.7
[M+CH3COO]- 304.07574 194.6
[M+Na-2H]- 266.03656 152.7
[M]+ 245.06134 152.7
[M]- 245.06244 152.7
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

No patent data available for this compound.