CID 189666

119290-91-4

Structural Information

Molecular Formula

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: 48
Patents: 159.99272 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	160.999996	124.9
[M+Na]+	182.981938	135.8
[M-H]-	158.985444	125.7
[M+NH4]+	178.026543	145.3
[M+K]+	198.955878	131.6
[M+H-H2O]+	142.989980	121.9
[M+HCOO]-	204.990921	142.1
[M+CH3COO]-	219.006571	168.0
[M+Na-2H]-	180.967386	130.8
[M]+	159.99217142	125.6
[M]-	159.99326858	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe