CID 100310

1145-80-8

Structural Information

Molecular Formula
C11H13NO5
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CO)C(=O)O
InChI
InChI=1S/C11H13NO5/c13-6-9(10(14)15)12-11(16)17-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,12,16)(H,14,15)/t9-/m0/s1
InChIKey
GNIDSOFZAKMQAO-VIFPVBQESA-N
Compound name
(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

1495
Patents

239.07938 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 151.7
[M+Na]+ 262.06860 156.0
[M-H]- 238.07210 152.2
[M+NH4]+ 257.11320 166.9
[M+K]+ 278.04254 154.9
[M+H-H2O]+ 222.07664 145.0
[M+HCOO]- 284.07758 172.1
[M+CH3COO]- 298.09323 187.3
[M+Na-2H]- 260.05405 154.5
[M]+ 239.07883 151.5
[M]- 239.07993 151.5
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