CID 25201353

(1r,2s)-3,4-dichlorocyclohexa-3,5-diene-1,2-diol

Structural Information

Molecular Formula
C6H6Cl2O2
SMILES
C1=C(C(=C[C@@H]([C@@H]1O)O)Cl)Cl
InChI
InChI=1S/C6H6Cl2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,5-6,9-10H/t5-,6+
InChIKey
SVBQAFNYQNHBOH-OLQVQODUSA-N
Compound name
(1R,2S)-4,5-dichlorocyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

179.97449 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.981766 128.8
[M+Na]+ 202.963708 139.4
[M-H]- 178.967214 129.9
[M+NH4]+ 198.008313 149.4
[M+K]+ 218.937648 134.3
[M+H-H2O]+ 162.971750 126.6
[M+HCOO]- 224.972691 140.8
[M+CH3COO]- 238.988341 173.7
[M+Na-2H]- 200.949156 133.5
[M]+ 179.97394142 129.4
[M]- 179.97503858 129.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.