CID 118753313

Chembl3527378

Structural Information

Molecular Formula
C11H15NO5
SMILES
C1=CC(=C(C(=C1)OCCC(=O)O)O)C(CN)O
InChI
InChI=1S/C11H15NO5/c12-6-8(13)7-2-1-3-9(11(7)16)17-5-4-10(14)15/h1-3,8,13,16H,4-6,12H2,(H,14,15)
InChIKey
RQRQDBIDTKEZAW-UHFFFAOYSA-N
Compound name
3-[3-(2-amino-1-hydroxyethyl)-2-hydroxyphenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

241.09502 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.10230 152.5
[M+Na]+ 264.08424 158.0
[M-H]- 240.08774 151.6
[M+NH4]+ 259.12884 167.2
[M+K]+ 280.05818 155.9
[M+H-H2O]+ 224.09228 146.3
[M+HCOO]- 286.09322 171.4
[M+CH3COO]- 300.10887 188.2
[M+Na-2H]- 262.06969 153.5
[M]+ 241.09447 151.6
[M]- 241.09557 151.6
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.