CID 90113

6-chloropiperonyl chloride

Structural Information

Molecular Formula

C₈H₆Cl₂O₂

SMILES

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

InChI

InChI=1S/C8H6Cl2O2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2

InChIKey

APJKOQPCHGXQBI-UHFFFAOYSA-N

Compound name

5-chloro-6-(chloromethyl)-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 267
Patents: 203.97449 Da
Monoisotopic Mass: 2.8
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]+	204.98177	138.3
[M+Na]+	226.96371	149.5
[M-H]-	202.96721	143.7
[M+NH4]+	222.00831	159.2
[M+K]+	242.93765	146.9
[M+H-H2O]+	186.97175	135.1
[M+HCOO]-	248.97269	151.0
[M+CH3COO]-	262.98834	152.7
[M+Na-2H]-	224.94916	145.5
[M]+	203.97394	143.6
[M]-	203.97504	143.6

Literature stripe

literature stripe

Patent stripe

patents stripe