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: 40
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]+	213.067686	145.3
[M+Na]+	235.049628	155.0
[M-H]-	211.053134	151.0
[M+NH4]+	230.094233	165.6
[M+K]+	251.023568	153.1
[M+H-H2O]+	195.057670	141.0
[M+HCOO]-	257.058611	162.2
[M+CH3COO]-	271.074261	185.3
[M+Na-2H]-	233.035076	151.8
[M]+	212.05986142	150.8
[M]-	212.06095858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe