CID 2757316

3-(4-n-butylphenyl)-1-propene

Structural Information

Molecular Formula

C₁₃H₁₈

SMILES

CCCCC1=CC=C(C=C1)CC=C

InChI

InChI=1S/C13H18/c1-3-5-7-13-10-8-12(6-4-2)9-11-13/h4,8-11H,2-3,5-7H2,1H3

InChIKey

IJCHLLYFYYRFAP-UHFFFAOYSA-N

Compound name

1-butyl-4-prop-2-enylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 174.14085 Da
Monoisotopic Mass: 4.9
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]+	175.148126	139.9
[M+Na]+	197.130068	146.9
[M-H]-	173.133574	143.2
[M+NH4]+	192.174673	160.6
[M+K]+	213.104008	143.5
[M+H-H2O]+	157.138110	134.1
[M+HCOO]-	219.139051	163.4
[M+CH3COO]-	233.154701	183.9
[M+Na-2H]-	195.115516	145.5
[M]+	174.14030142	141.0
[M]-	174.14139858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe