CID 22723521

5167-76-0

Structural Information

Molecular Formula
C8H6O6
SMILES
C1=C(C=C(C(=C1C(=O)O)O)C(=O)O)O
InChI
InChI=1S/C8H6O6/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
InChIKey
GOEWOMATKBPGDT-UHFFFAOYSA-N
Compound name
2,5-dihydroxybenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

340
Patents

198.01643 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02371 135.4
[M+Na]+ 221.00565 143.7
[M-H]- 197.00915 134.6
[M+NH4]+ 216.05025 151.9
[M+K]+ 236.97959 141.9
[M+H-H2O]+ 181.01369 130.6
[M+HCOO]- 243.01463 153.8
[M+CH3COO]- 257.03028 175.0
[M+Na-2H]- 218.99110 137.7
[M]+ 198.01588 134.6
[M]- 198.01698 134.6
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

patents stripe