CID 440478

Phthalate-4,5-cis-dihydrodiol

Structural Information

Molecular Formula
C8H8O6
SMILES
C1=C(C(=C[C@@H]([C@@H]1O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O6/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2,5-6,9-10H,(H,11,12)(H,13,14)/t5-,6+
InChIKey
MFSRJRFDIILHFC-OLQVQODUSA-N
Compound name
(4S,5R)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

75
Patents

200.03209 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03937 136.9
[M+Na]+ 223.02131 144.3
[M-H]- 199.02481 135.8
[M+NH4]+ 218.06591 153.3
[M+K]+ 238.99525 142.6
[M+H-H2O]+ 183.02935 132.2
[M+HCOO]- 245.03029 153.9
[M+CH3COO]- 259.04594 175.4
[M+Na-2H]- 221.00676 138.3
[M]+ 200.03154 134.7
[M]- 200.03264 134.7
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

No patent data available for this compound.