CID 6950955

17355-24-7

Structural Information

Molecular Formula
C13H17NO4
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)OC
InChI
InChI=1S/C13H17NO4/c1-9(15)14-12(13(16)18-3)8-10-4-6-11(17-2)7-5-10/h4-7,12H,8H2,1-3H3,(H,14,15)/t12-/m0/s1
InChIKey
HCLXPKBWRUCQAF-LBPRGKRZSA-N
Compound name
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

251.11575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 157.2
[M+Na]+ 274.10497 166.6
[M+NH4]+ 269.14957 163.0
[M+K]+ 290.07891 162.5
[M-H]- 250.10847 157.5
[M+Na-2H]- 272.09042 161.2
[M]+ 251.11520 158.2
[M]- 251.11630 158.2
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