CID 12096266

72076-93-8

Structural Information

Molecular Formula
C10H13NO4
SMILES
COC1=C(C=CC(=C1)C(CC(=O)O)N)O
InChI
InChI=1S/C10H13NO4/c1-15-9-4-6(2-3-8(9)12)7(11)5-10(13)14/h2-4,7,12H,5,11H2,1H3,(H,13,14)
InChIKey
IGHHJKPPALHKMJ-UHFFFAOYSA-N
Compound name
3-amino-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

211.08446 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.09174 145.0
[M+Na]+ 234.07368 151.6
[M-H]- 210.07718 145.8
[M+NH4]+ 229.11828 161.9
[M+K]+ 250.04762 149.9
[M+H-H2O]+ 194.08172 139.1
[M+HCOO]- 256.08266 165.6
[M+CH3COO]- 270.09831 185.2
[M+Na-2H]- 232.05913 147.0
[M]+ 211.08391 144.3
[M]- 211.08501 144.3
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