CID 151001

4-amino-l-phenylalanine

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N
InChI
InChI=1S/C9H12N2O2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
InChIKey
CMUHFUGDYMFHEI-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(4-aminophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

74
References

17706
Patents

180.08987 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 139.1
[M+Na]+ 203.079088 144.9
[M-H]- 179.082594 140.5
[M+NH4]+ 198.123693 157.1
[M+K]+ 219.053028 142.8
[M+H-H2O]+ 163.087130 132.9
[M+HCOO]- 225.088071 161.5
[M+CH3COO]- 239.103721 183.6
[M+Na-2H]- 201.064536 141.9
[M]+ 180.08932142 134.7
[M]- 180.09041858 134.7
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