CID 189666

5-chlorobenzene-1,2,4-triol

Structural Information

Molecular Formula
C6H5ClO3
SMILES
C1=C(C(=CC(=C1O)Cl)O)O
InChI
InChI=1S/C6H5ClO3/c7-3-1-5(9)6(10)2-4(3)8/h1-2,8-10H
InChIKey
RSJCPOVKDYSWAP-UHFFFAOYSA-N
Compound name
5-chlorobenzene-1,2,4-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

43
Patents

159.99272 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.00000 124.9
[M+Na]+ 182.98194 135.8
[M-H]- 158.98544 125.7
[M+NH4]+ 178.02654 145.3
[M+K]+ 198.95588 131.6
[M+H-H2O]+ 142.98998 121.9
[M+HCOO]- 204.99092 142.1
[M+CH3COO]- 219.00657 168.0
[M+Na-2H]- 180.96739 130.8
[M]+ 159.99217 125.6
[M]- 159.99327 125.6
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