CID 56843561

93113-13-4

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]+ 214.070996 143.9
[M+Na]+ 236.052938 150.7
[M-H]- 212.056444 142.3
[M+NH4]+ 231.097543 159.3
[M+K]+ 252.026878 148.3
[M+H-H2O]+ 196.060980 138.5
[M+HCOO]- 258.061921 161.9
[M+CH3COO]- 272.077571 181.4
[M+Na-2H]- 234.038386 144.6
[M]+ 213.06317142 140.8
[M]- 213.06426858 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.