CID 44123542

3,4-dichlorobenzoate-cis-4,5-diol

Structural Information

Molecular Formula
C7H6Cl2O4
SMILES
C1=C(C=C([C@]([C@H]1O)(O)Cl)Cl)C(=O)O
InChI
InChI=1S/C7H6Cl2O4/c8-4-1-3(6(11)12)2-5(10)7(4,9)13/h1-2,5,10,13H,(H,11,12)/t5-,7+/m0/s1
InChIKey
PJTLPFXCDNXXNB-CAHLUQPWSA-N
Compound name
(3S,4R)-4,5-dichloro-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

223.96431 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97159 137.5
[M+Na]+ 246.95353 149.7
[M+NH4]+ 241.99813 146.0
[M+K]+ 262.92747 143.6
[M-H]- 222.95703 136.8
[M+Na-2H]- 244.93898 143.1
[M]+ 223.96376 139.6
[M]- 223.96486 139.6
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.