CID 56843561

6-(2-amino-1-hydroxyethyl)-o-pyrocatechuic acid sodium salt

Structural Information

Molecular Formula
C9H11NO5
SMILES
C1=CC(=C(C(=C1C(CN)O)C(=O)O)O)O
InChI
InChI=1S/C9H11NO5/c10-3-6(12)4-1-2-5(11)8(13)7(4)9(14)15/h1-2,6,11-13H,3,10H2,(H,14,15)
InChIKey
WMAJVXGIQHXWAS-UHFFFAOYSA-N
Compound name
6-(2-amino-1-hydroxyethyl)-2,3-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

213.06372 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.07100 143.9
[M+Na]+ 236.05294 150.7
[M-H]- 212.05644 142.3
[M+NH4]+ 231.09754 159.3
[M+K]+ 252.02688 148.3
[M+H-H2O]+ 196.06098 138.5
[M+HCOO]- 258.06192 161.9
[M+CH3COO]- 272.07757 181.4
[M+Na-2H]- 234.03839 144.6
[M]+ 213.06317 140.8
[M]- 213.06427 140.8
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.