CID 19928

3-chlorocatechol

Structural Information

Molecular Formula
C6H5ClO2
SMILES
C1=CC(=C(C(=C1)Cl)O)O
InChI
InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
InChIKey
GQKDZDYQXPOXEM-UHFFFAOYSA-N
Compound name
3-chlorobenzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

132
References

940
Patents

143.9978 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.00508 121.9
[M+Na]+ 166.98702 132.4
[M-H]- 142.99052 123.8
[M+NH4]+ 162.03162 143.5
[M+K]+ 182.96096 128.5
[M+H-H2O]+ 126.99506 118.7
[M+HCOO]- 188.99600 140.4
[M+CH3COO]- 203.01165 167.2
[M+Na-2H]- 164.97247 129.0
[M]+ 143.99725 122.6
[M]- 143.99835 122.6
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