CID 161488

Gentisuric acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
C1=CC(=C(C=C1O)C(=O)NCC(=O)O)O
InChI
InChI=1S/C9H9NO5/c11-5-1-2-7(12)6(3-5)9(15)10-4-8(13)14/h1-3,11-12H,4H2,(H,10,15)(H,13,14)
InChIKey
FBFATOOJCPDQOZ-UHFFFAOYSA-N
Compound name
2-[(2,5-dihydroxybenzoyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

11
Patents

211.04807 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 141.8
[M+Na]+ 234.03729 148.6
[M-H]- 210.04079 141.9
[M+NH4]+ 229.08189 158.1
[M+K]+ 250.01123 146.6
[M+H-H2O]+ 194.04533 136.1
[M+HCOO]- 256.04627 162.3
[M+CH3COO]- 270.06192 181.2
[M+Na-2H]- 232.02274 144.9
[M]+ 211.04752 140.5
[M]- 211.04862 140.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.