CID 90657272

3,4-dichlorotoluene dihydrodiol

Structural Information

Molecular Formula
C7H8Cl2O2
SMILES
CC1=CC(=C([C@@H]([C@@H]1O)O)Cl)Cl
InChI
InChI=1S/C7H8Cl2O2/c1-3-2-4(8)5(9)7(11)6(3)10/h2,6-7,10-11H,1H3/t6-,7+/m1/s1
InChIKey
HAEZWMIMFXBBFL-RQJHMYQMSA-N
Compound name
(1R,2R)-3,4-dichloro-6-methylcyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

193.99013 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.99741 132.9
[M+Na]+ 216.97935 147.1
[M+NH4]+ 212.02395 141.8
[M+K]+ 232.95329 140.7
[M-H]- 192.98285 134.2
[M+Na-2H]- 214.96480 138.6
[M]+ 193.98958 135.9
[M]- 193.99068 135.9
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.