CID 14233317

3-(benzoylamino)-l-alanine

Structural Information

Molecular Formula
C10H12N2O3
SMILES
C1=CC=C(C=C1)C(=O)NC[C@@H](C(=O)O)N
InChI
InChI=1S/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
BMHTVISVLHMFTC-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-benzamidopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

208.0848 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.092076 145.6
[M+Na]+ 231.074018 150.0
[M-H]- 207.077524 147.1
[M+NH4]+ 226.118623 162.2
[M+K]+ 247.047958 148.5
[M+H-H2O]+ 191.082060 138.8
[M+HCOO]- 253.083001 167.7
[M+CH3COO]- 267.098651 187.6
[M+Na-2H]- 229.059466 148.4
[M]+ 208.08425142 142.2
[M]- 208.08534858 142.2
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