CID 13635256

3-chloro-4,5-dimethylbenzene-1,2-diol

Structural Information

Molecular Formula
C8H9ClO2
SMILES
CC1=CC(=C(C(=C1C)Cl)O)O
InChI
InChI=1S/C8H9ClO2/c1-4-3-6(10)8(11)7(9)5(4)2/h3,10-11H,1-2H3
InChIKey
FRAFQBHSRUCAFR-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dimethylbenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

172.02911 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.036386 130.0
[M+Na]+ 195.018328 141.5
[M-H]- 171.021834 132.3
[M+NH4]+ 190.062933 151.1
[M+K]+ 210.992268 137.3
[M+H-H2O]+ 155.026370 127.0
[M+HCOO]- 217.027311 147.9
[M+CH3COO]- 231.042961 175.7
[M+Na-2H]- 193.003776 134.7
[M]+ 172.02856142 132.3
[M]- 172.02965858 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe