CID 24856370

4-hydro-3,4-dihydroxyisophthalate

Structural Information

Molecular Formula
C8H8O6
SMILES
C1=CC(=CC(C1O)(C(=O)O)O)C(=O)O
InChI
InChI=1S/C8H8O6/c9-5-2-1-4(6(10)11)3-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)
InChIKey
WXVIKPGJIGOAFS-UHFFFAOYSA-N
Compound name
3,4-dihydroxycyclohexa-1,5-diene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

200.03209 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03937 137.6
[M+Na]+ 223.02131 145.0
[M-H]- 199.02481 136.4
[M+NH4]+ 218.06591 155.8
[M+K]+ 238.99525 143.5
[M+H-H2O]+ 183.02935 133.9
[M+HCOO]- 245.03029 154.5
[M+CH3COO]- 259.04594 173.6
[M+Na-2H]- 221.00676 141.0
[M]+ 200.03154 135.5
[M]- 200.03264 135.5
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

No patent data available for this compound.