CID 21240

5161-04-6

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CC1=CC=C(C=C1)CC(C)C

InChI

InChI=1S/C11H16/c1-9(2)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChIKey

VCGBZXLLPCGFQM-UHFFFAOYSA-N

Compound name

1-methyl-4-(2-methylpropyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1174
Patents: 148.1252 Da
Monoisotopic Mass: 3.9
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]+	149.13248	132.9
[M+Na]+	171.11442	146.7
[M+NH4]+	166.15902	142.9
[M+K]+	187.08836	139.1
[M-H]-	147.11792	136.3
[M+Na-2H]-	169.09987	140.8
[M]+	148.12465	136.0
[M]-	148.12575	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe