CID 74739

1938-32-5

Structural Information

Molecular Formula

C₁₁H₁₃ClO₂

SMILES

CCCC1=CC2=C(C=C1CCl)OCO2

InChI

InChI=1S/C11H13ClO2/c1-2-3-8-4-10-11(14-7-13-10)5-9(8)6-12/h4-5H,2-3,6-7H2,1H3

InChIKey

HERYYLFZPLNJDW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 24
Patents: 212.06041 Da
Monoisotopic Mass: 3.5
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]+	213.06769	142.3
[M+Na]+	235.04963	156.4
[M+NH4]+	230.09423	152.1
[M+K]+	251.02357	151.0
[M-H]-	211.05313	147.5
[M+Na-2H]-	233.03508	147.1
[M]+	212.05986	146.2
[M]-	212.06096	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe