CID 440974

Terephthalate-1,2-cis-dihydrodiol

Structural Information

Molecular Formula
C8H8O6
SMILES
C1=C[C@@]([C@H](C=C1C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C8H8O6/c9-5-3-4(6(10)11)1-2-8(5,14)7(12)13/h1-3,5,9,14H,(H,10,11)(H,12,13)/t5-,8+/m0/s1
InChIKey
UKFMEOHAOCKDOL-YLWLKBPMSA-N
Compound name
(3S,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

86
Patents

200.03209 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.039366 137.6
[M+Na]+ 223.021308 145.0
[M-H]- 199.024814 136.4
[M+NH4]+ 218.065913 155.8
[M+K]+ 238.995248 143.5
[M+H-H2O]+ 183.029350 133.9
[M+HCOO]- 245.030291 154.5
[M+CH3COO]- 259.045941 173.6
[M+Na-2H]- 221.006756 141.0
[M]+ 200.03154142 135.5
[M]- 200.03263858 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

No literature data available for this compound.

Patent stripe

patents stripe