CID 11043221

35761-27-4

Structural Information

Molecular Formula
C12H16N2O4
SMILES
COC(=O)[C@H](CN)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H16N2O4/c1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,16)/t10-/m0/s1
InChIKey
GPGOWAJADCIVNB-JTQLQIEISA-N
Compound name
methyl (2S)-3-amino-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

250
Patents

252.11101 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11829 157.4
[M+Na]+ 275.10023 161.5
[M-H]- 251.10373 160.0
[M+NH4]+ 270.14483 173.1
[M+K]+ 291.07417 161.0
[M+H-H2O]+ 235.10827 149.9
[M+HCOO]- 297.10921 180.7
[M+CH3COO]- 311.12486 196.9
[M+Na-2H]- 273.08568 159.8
[M]+ 252.11046 158.0
[M]- 252.11156 158.0
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