CID 853606

(2s)-2-(benzylamino)-3-hydroxypropanoic acid

Structural Information

Molecular Formula
C10H13NO3
SMILES
C1=CC=C(C=C1)CN[C@@H](CO)C(=O)O
InChI
InChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m0/s1
InChIKey
CTSBUHPWELFRGB-VIFPVBQESA-N
Compound name
(2S)-2-(benzylamino)-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

398
Patents

195.08954 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.09682 142.5
[M+Na]+ 218.07876 147.3
[M-H]- 194.08226 143.0
[M+NH4]+ 213.12336 159.7
[M+K]+ 234.05270 145.2
[M+H-H2O]+ 178.08680 136.3
[M+HCOO]- 240.08774 163.5
[M+CH3COO]- 254.10339 181.1
[M+Na-2H]- 216.06421 146.8
[M]+ 195.08899 140.5
[M]- 195.09009 140.5
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