CID 586369

91819-14-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

36
Patents

211.08446 Da
Monoisotopic Mass

-2.4
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

literature stripe

Patent stripe

patents stripe