CID 294582

D,l-n-(phenylacetyl)-alanine methyl ester

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC(C(=O)OC)NC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C12H15NO3/c1-9(12(15)16-2)13-11(14)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)
InChIKey
DLCNTEDUKYKOIF-UHFFFAOYSA-N
Compound name
methyl 2-[(2-phenylacetyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

221.1052 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 150.3
[M+Na]+ 244.09442 155.3
[M-H]- 220.09792 153.6
[M+NH4]+ 239.13902 168.0
[M+K]+ 260.06836 154.5
[M+H-H2O]+ 204.10246 143.6
[M+HCOO]- 266.10340 173.0
[M+CH3COO]- 280.11905 190.8
[M+Na-2H]- 242.07987 153.4
[M]+ 221.10465 151.4
[M]- 221.10575 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe