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]+ 194.997406 132.8
[M+Na]+ 216.979348 144.0
[M-H]- 192.982854 134.2
[M+NH4]+ 212.023953 153.3
[M+K]+ 232.953288 138.7
[M+H-H2O]+ 176.987390 130.8
[M+HCOO]- 238.988331 144.5
[M+CH3COO]- 253.003981 177.9
[M+Na-2H]- 214.964796 136.4
[M]+ 193.98958142 134.2
[M]- 193.99067858 134.2
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.