CID 736104

1142-20-7

Structural Information

Molecular Formula
C11H13NO4
SMILES
C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H13NO4/c1-8(10(13)14)12-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,15)(H,13,14)/t8-/m0/s1
InChIKey
TYRGLVWXHJRKMT-QMMMGPOBSA-N
Compound name
(2S)-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

4114
Patents

223.08446 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 148.9
[M+Na]+ 246.07368 153.8
[M-H]- 222.07718 150.8
[M+NH4]+ 241.11828 165.6
[M+K]+ 262.04762 152.9
[M+H-H2O]+ 206.08172 142.3
[M+HCOO]- 268.08266 170.6
[M+CH3COO]- 282.09831 187.5
[M+Na-2H]- 244.05913 152.0
[M]+ 223.08391 149.1
[M]- 223.08501 149.1
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