CID 12681285

N-acetylvanilalanine

Structural Information

Molecular Formula
C12H15NO5
SMILES
CC(=O)NC(CC1=CC(=C(C=C1)O)OC)C(=O)O
InChI
InChI=1S/C12H15NO5/c1-7(14)13-9(12(16)17)5-8-3-4-10(15)11(6-8)18-2/h3-4,6,9,15H,5H2,1-2H3,(H,13,14)(H,16,17)
InChIKey
UKDKTHYZLXZOSS-UHFFFAOYSA-N
Compound name
2-acetamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

253.09502 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 156.1
[M+Na]+ 276.08424 164.5
[M+NH4]+ 271.12884 160.7
[M+K]+ 292.05818 162.1
[M-H]- 252.08774 154.9
[M+Na-2H]- 274.06969 158.4
[M]+ 253.09447 156.4
[M]- 253.09557 156.4
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