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
2
Annotation Hits

1
References

89
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 139.1
[M+Na]+ 223.02131 147.6
[M+NH4]+ 218.06591 145.1
[M+K]+ 238.99525 144.6
[M-H]- 199.02481 136.3
[M+Na-2H]- 221.00676 142.3
[M]+ 200.03154 139.1
[M]- 200.03264 139.1
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