CID 25663

Diallylphenylmethane

Structural Information

Molecular Formula

C₁₃H₁₆

SMILES

C=CCC(CC=C)C1=CC=CC=C1

InChI

InChI=1S/C13H16/c1-3-8-12(9-4-2)13-10-6-5-7-11-13/h3-7,10-12H,1-2,8-9H2

InChIKey

HWGAVSSONJYSGW-UHFFFAOYSA-N

Compound name

hepta-1,6-dien-4-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 172.1252 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]+	173.13248	139.6
[M+Na]+	195.11442	145.7
[M-H]-	171.11792	142.6
[M+NH4]+	190.15902	159.8
[M+K]+	211.08836	142.1
[M+H-H2O]+	155.12246	133.7
[M+HCOO]-	217.12340	162.3
[M+CH3COO]-	231.13905	182.7
[M+Na-2H]-	193.09987	144.6
[M]+	172.12465	139.0
[M]-	172.12575	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe