CID 87132

Einecs 241-495-5

Structural Information

Molecular Formula
C11H12FNO3
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C11H12FNO3/c1-7(14)13-10(11(15)16)6-8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
NRLBRFQYMSTLJK-JTQLQIEISA-N
Compound name
(2S)-2-acetamido-3-(4-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

179
Patents

225.08012 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08740 147.9
[M+Na]+ 248.06934 153.8
[M-H]- 224.07284 148.8
[M+NH4]+ 243.11394 164.8
[M+K]+ 264.04328 151.9
[M+H-H2O]+ 208.07738 140.8
[M+HCOO]- 270.07832 168.3
[M+CH3COO]- 284.09397 189.9
[M+Na-2H]- 246.05479 149.7
[M]+ 225.07957 146.0
[M]- 225.08067 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe