CID 9543095

3,6-dichloro-cis-cyclohexa-3,5-diene-1,2-diol

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3
Patents

179.97449 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98177 128.8
[M+Na]+ 202.96371 139.4
[M-H]- 178.96721 129.9
[M+NH4]+ 198.00831 149.4
[M+K]+ 218.93765 134.3
[M+H-H2O]+ 162.97175 126.6
[M+HCOO]- 224.97269 140.8
[M+CH3COO]- 238.98834 173.7
[M+Na-2H]- 200.94916 133.5
[M]+ 179.97394 129.4
[M]- 179.97504 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

patents stripe