CID 118943

O-isobutyltoluene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

CC1=CC=CC=C1CC(C)C

InChI

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

InChIKey

XNMPJDZAHSMAMN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 642
Patents: 148.1252 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]+	149.132476	132.2
[M+Na]+	171.114418	139.5
[M-H]-	147.117924	136.0
[M+NH4]+	166.159023	154.0
[M+K]+	187.088358	137.8
[M+H-H2O]+	131.122460	126.9
[M+HCOO]-	193.123401	155.2
[M+CH3COO]-	207.139051	179.5
[M+Na-2H]-	169.099866	137.6
[M]+	148.12465142	132.6
[M]-	148.12574858	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe