CID 25245055

Phthalate 3,4-cis-dihydrodiol

Structural Information

Molecular Formula
C8H8O6
SMILES
C1=CC(=C([C@H]([C@H]1O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/t4-,6-/m0/s1
InChIKey
SBNAJYFFJXNDIG-NJGYIYPDSA-N
Compound name
(5S,6R)-5,6-dihydroxycyclohexa-1,3-diene-1,2-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

6
Patents

200.03209 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.039366 136.9
[M+Na]+ 223.021308 144.3
[M-H]- 199.024814 135.8
[M+NH4]+ 218.065913 153.3
[M+K]+ 238.995248 142.6
[M+H-H2O]+ 183.029350 132.2
[M+HCOO]- 245.030291 153.9
[M+CH3COO]- 259.045941 175.4
[M+Na-2H]- 221.006756 138.3
[M]+ 200.03154142 134.7
[M]- 200.03263858 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