CID 108050

(2s)-2-amino-3-(phenylamino)propanoic acid dihydrochloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

25
References

34
Patents

180.08987 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 138.6
[M+Na]+ 203.079088 143.5
[M-H]- 179.082594 140.2
[M+NH4]+ 198.123693 156.5
[M+K]+ 219.053028 141.6
[M+H-H2O]+ 163.087130 132.1
[M+HCOO]- 225.088071 161.7
[M+CH3COO]- 239.103721 183.0
[M+Na-2H]- 201.064536 143.2
[M]+ 180.08932142 134.9
[M]- 180.09041858 134.9
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