CID 2733930

Einecs 254-892-3

Structural Information

Molecular Formula
C12H15NO5
SMILES
C1=CC=C(C=C1)COC(=O)NCC[C@@H](C(=O)O)O
InChI
InChI=1S/C12H15NO5/c14-10(11(15)16)6-7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)/t10-/m0/s1
InChIKey
ULKOBRDRCYROKY-JTQLQIEISA-N
Compound name
(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

199
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 156.3
[M+Na]+ 276.08424 160.1
[M-H]- 252.08774 156.6
[M+NH4]+ 271.12884 170.9
[M+K]+ 292.05818 158.8
[M+H-H2O]+ 236.09228 149.4
[M+HCOO]- 298.09322 176.3
[M+CH3COO]- 312.10887 190.3
[M+Na-2H]- 274.06969 158.5
[M]+ 253.09447 156.4
[M]- 253.09557 156.4
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