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 153.1
[M+Na]+ 264.08424 161.0
[M+NH4]+ 259.12884 157.7
[M+K]+ 280.05818 158.7
[M-H]- 240.08774 151.6
[M+Na-2H]- 262.06969 155.0
[M]+ 241.09447 153.2
[M]- 241.09557 153.2
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.