CID 126961013

5-chloro-3-methyl benzene dihydrodiol

Structural Information

Molecular Formula
C7H9ClO2
SMILES
CC1=CC(=C[C@H]([C@H]1O)O)Cl
InChI
InChI=1S/C7H9ClO2/c1-4-2-5(8)3-6(9)7(4)10/h2-3,6-7,9-10H,1H3/t6-,7+/m1/s1
InChIKey
NNJPFUSOJVYIKX-RQJHMYQMSA-N
Compound name
(1R,2S)-5-chloro-3-methylcyclohexa-3,5-diene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

160.02911 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.03639 128.0
[M+Na]+ 183.01833 138.0
[M-H]- 159.02183 129.8
[M+NH4]+ 178.06293 149.2
[M+K]+ 198.99227 134.1
[M+H-H2O]+ 143.02637 124.9
[M+HCOO]- 205.02731 144.8
[M+CH3COO]- 219.04296 171.8
[M+Na-2H]- 181.00378 132.9
[M]+ 160.02856 128.0
[M]- 160.02966 128.0
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.