CID 182273

36078-54-3

Structural Information

Molecular Formula

C₁₁H₁₅Cl

SMILES

CCCCC1=CC=C(C=C1)CCl

InChI

InChI=1S/C11H15Cl/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4,9H2,1H3

InChIKey

ZFZDHCZLDOAJCA-UHFFFAOYSA-N

Compound name

1-butyl-4-(chloromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 134
Patents: 182.08623 Da
Monoisotopic Mass: 4.2
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]+	183.093506	138.6
[M+Na]+	205.075448	147.0
[M-H]-	181.078954	141.9
[M+NH4]+	200.120053	159.8
[M+K]+	221.049388	142.6
[M+H-H2O]+	165.083490	133.8
[M+HCOO]-	227.084431	157.9
[M+CH3COO]-	241.100081	182.5
[M+Na-2H]-	203.060896	144.7
[M]+	182.08568142	141.6
[M]-	182.08677858	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe