CID 13289

840-97-1

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

58
References

644
Patents

251.11575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 157.5
[M+Na]+ 274.104968 162.5
[M-H]- 250.108474 159.5
[M+NH4]+ 269.149573 173.5
[M+K]+ 290.078908 161.3
[M+H-H2O]+ 234.113010 150.9
[M+HCOO]- 296.113951 178.6
[M+CH3COO]- 310.129601 194.7
[M+Na-2H]- 272.090416 159.0
[M]+ 251.11520142 158.9
[M]- 251.11629858 158.9
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