CID 19431144

105607-67-8

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C(=C2)O)Cl

InChI

InChI=1S/C7H5ClO3/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2,9H,3H2

InChIKey

MYCBHJOBNMQASS-UHFFFAOYSA-N

Compound name

6-chloro-1,3-benzodioxol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 171.99272 Da
Monoisotopic Mass: 2.0
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]+	172.999996	128.7
[M+Na]+	194.981938	139.6
[M-H]-	170.985444	133.9
[M+NH4]+	190.026543	149.9
[M+K]+	210.955878	138.4
[M+H-H2O]+	154.989980	125.5
[M+HCOO]-	216.990921	145.8
[M+CH3COO]-	231.006571	143.8
[M+Na-2H]-	192.967386	137.2
[M]+	171.99217142	132.5
[M]-	171.99326858	132.5

Literature stripe

literature stripe

Patent stripe

patents stripe