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
(4R,5S)-4,5-dihydroxycyclohexa-2,6-diene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

71
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

literature stripe

Patent stripe

patents stripe