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 134.7
[M+Na]+ 246.95353 145.4
[M-H]- 222.95703 135.1
[M+NH4]+ 241.99813 154.8
[M+K]+ 262.92747 140.5
[M+H-H2O]+ 206.96157 133.8
[M+HCOO]- 268.96251 144.9
[M+CH3COO]- 282.97816 178.2
[M+Na-2H]- 244.93898 139.0
[M]+ 223.96376 136.0
[M]- 223.96486 136.0
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.