CID 134092

3,4-dihydroxyphthalic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

8
References

1240
Patents

198.01643 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe