CID 1731

4-chlororesorcinol

Structural Information

Molecular Formula
C6H5ClO2
SMILES
C1=CC(=C(C=C1O)O)Cl
InChI
InChI=1S/C6H5ClO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
InChIKey
JQVAPEJNIZULEK-UHFFFAOYSA-N
Compound name
4-chlorobenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

7
References

16644
Patents

143.9978 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.005076 121.9
[M+Na]+ 166.987018 132.4
[M-H]- 142.990524 123.8
[M+NH4]+ 162.031623 143.5
[M+K]+ 182.960958 128.5
[M+H-H2O]+ 126.995060 118.7
[M+HCOO]- 188.996001 140.4
[M+CH3COO]- 203.011651 167.2
[M+Na-2H]- 164.972466 129.0
[M]+ 143.99725142 122.6
[M]- 143.99834858 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