CID 6999535

1676-81-9

Structural Information

Molecular Formula
C12H15NO5
SMILES
COC(=O)[C@H](CO)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO5/c1-17-11(15)10(7-14)13-12(16)18-8-9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,16)/t10-/m0/s1
InChIKey
CINAUOAOVQPWIB-JTQLQIEISA-N
Compound name
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

266
Patents

253.09502 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 156.2
[M+Na]+ 276.08424 160.6
[M-H]- 252.08774 158.0
[M+NH4]+ 271.12884 171.7
[M+K]+ 292.05818 160.1
[M+H-H2O]+ 236.09228 149.2
[M+HCOO]- 298.09322 177.8
[M+CH3COO]- 312.10887 192.0
[M+Na-2H]- 274.06969 158.9
[M]+ 253.09447 158.1
[M]- 253.09557 158.1
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