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]+ 212.055346 141.8
[M+Na]+ 234.037288 148.6
[M-H]- 210.040794 141.9
[M+NH4]+ 229.081893 158.1
[M+K]+ 250.011228 146.6
[M+H-H2O]+ 194.045330 136.1
[M+HCOO]- 256.046271 162.3
[M+CH3COO]- 270.061921 181.2
[M+Na-2H]- 232.022736 144.9
[M]+ 211.04752142 140.5
[M]- 211.04861858 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

literature stripe

Patent stripe

patents stripe