CID 65096333

2089257-64-5

Structural Information

Molecular Formula
C11H14FNO3
SMILES
COC1=C(C=C(C=C1)CC(CN)C(=O)O)F
InChI
InChI=1S/C11H14FNO3/c1-16-10-3-2-7(5-9(10)12)4-8(6-13)11(14)15/h2-3,5,8H,4,6,13H2,1H3,(H,14,15)
InChIKey
LXDGRAGWOMLGQE-UHFFFAOYSA-N
Compound name
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.09576 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.10304 149.0
[M+Na]+ 250.08498 155.7
[M-H]- 226.08848 149.6
[M+NH4]+ 245.12958 165.9
[M+K]+ 266.05892 153.6
[M+H-H2O]+ 210.09302 141.9
[M+HCOO]- 272.09396 169.5
[M+CH3COO]- 286.10961 191.1
[M+Na-2H]- 248.07043 150.3
[M]+ 227.09521 147.9
[M]- 227.09631 147.9
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.