CID 45746

4,5-dihydroxyphthalic acid

Structural Information

Molecular Formula
C8H6O6
SMILES
C1=C(C(=CC(=C1O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,9-10H,(H,11,12)(H,13,14)
InChIKey
YZBCICVNBHNLTK-UHFFFAOYSA-N
Compound name
4,5-dihydroxyphthalic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

265
Patents

198.01643 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02371 137.9
[M+Na]+ 221.00565 147.5
[M+NH4]+ 216.05025 142.5
[M+K]+ 236.97959 146.2
[M-H]- 197.00915 135.3
[M+Na-2H]- 218.99110 140.0
[M]+ 198.01588 138.0
[M]- 198.01698 138.0
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