CID 6129946

O-(3-pentenyl)toluene

Structural Information

Molecular Formula

C₁₂H₁₆

SMILES

C/C=C/CCC1=CC=CC=C1C

InChI

InChI=1S/C12H16/c1-3-4-5-9-12-10-7-6-8-11(12)2/h3-4,6-8,10H,5,9H2,1-2H3/b4-3+

InChIKey

NKEQCTWCOZGWSY-ONEGZZNKSA-N

Compound name

1-methyl-2-[(E)-pent-3-enyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 125
Patents: 160.1252 Da
Monoisotopic Mass: 4.3
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]+	161.13248	135.4
[M+Na]+	183.11442	142.9
[M-H]-	159.11792	138.9
[M+NH4]+	178.15902	156.7
[M+K]+	199.08836	139.9
[M+H-H2O]+	143.12246	129.9
[M+HCOO]-	205.12340	159.3
[M+CH3COO]-	219.13905	180.2
[M+Na-2H]-	181.09987	141.5
[M]+	160.12465	136.1
[M]-	160.12575	136.1

Literature stripe

literature stripe

Patent stripe

patents stripe