CID 50988018

3-acetamido-3-(2-ethoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCOC1=CC=CC=C1C(CC(=O)O)NC(=O)C
InChI
InChI=1S/C13H17NO4/c1-3-18-12-7-5-4-6-10(12)11(8-13(16)17)14-9(2)15/h4-7,11H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKey
IGSHTXCLTXQOEC-UHFFFAOYSA-N
Compound name
3-acetamido-3-(2-ethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.11575 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.3
[M+Na]+ 274.104968 162.2
[M-H]- 250.108474 159.2
[M+NH4]+ 269.149573 173.1
[M+K]+ 290.078908 160.9
[M+H-H2O]+ 234.113010 150.6
[M+HCOO]- 296.113951 178.3
[M+CH3COO]- 310.129601 195.4
[M+Na-2H]- 272.090416 158.8
[M]+ 251.11520142 158.7
[M]- 251.11629858 158.7
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

No patent data available for this compound.