CID 16294

Isoamylbenzene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CC(C)CCC1=CC=CC=C1

InChI

InChI=1S/C11H16/c1-10(2)8-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

XNXIYYFOYIUJIW-UHFFFAOYSA-N

Compound name

3-methylbutylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3681
Patents: 148.1252 Da
Monoisotopic Mass: 4.5
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]+	149.13248	133.5
[M+Na]+	171.11442	146.8
[M+NH4]+	166.15902	143.4
[M+K]+	187.08836	139.0
[M-H]-	147.11792	136.8
[M+Na-2H]-	169.09987	141.6
[M]+	148.12465	136.4
[M]-	148.12575	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe