CID 11790456

123639-56-5

Structural Information

Molecular Formula
C11H15NO3
SMILES
COC(=O)[C@H](CO)NCC1=CC=CC=C1
InChI
InChI=1S/C11H15NO3/c1-15-11(14)10(8-13)12-7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3/t10-/m0/s1
InChIKey
GMZGWPPEZCREPP-JTQLQIEISA-N
Compound name
methyl (2S)-2-(benzylamino)-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

209.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.11248 146.9
[M+Na]+ 232.09442 151.8
[M-H]- 208.09792 148.7
[M+NH4]+ 227.13902 164.4
[M+K]+ 248.06836 150.4
[M+H-H2O]+ 192.10246 140.4
[M+HCOO]- 254.10340 169.2
[M+CH3COO]- 268.11905 185.9
[M+Na-2H]- 230.07987 151.3
[M]+ 209.10465 147.1
[M]- 209.10575 147.1
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