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]+ 224.971586 134.7
[M+Na]+ 246.953528 145.4
[M-H]- 222.957034 135.1
[M+NH4]+ 241.998133 154.8
[M+K]+ 262.927468 140.5
[M+H-H2O]+ 206.961570 133.8
[M+HCOO]- 268.962511 144.9
[M+CH3COO]- 282.978161 178.2
[M+Na-2H]- 244.938976 139.0
[M]+ 223.96376142 136.0
[M]- 223.96485858 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.