CID 16295

Tert-amylbenzene

Structural Information

Molecular Formula

C₁₁H₁₆

SMILES

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

InChI

InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

InChIKey

QHTJSSMHBLGUHV-UHFFFAOYSA-N

Compound name

2-methylbutan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 8298
Patents: 148.1252 Da
Monoisotopic Mass: 4.7
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	132.5
[M+Na]+	171.11442	139.7
[M-H]-	147.11792	136.2
[M+NH4]+	166.15902	154.2
[M+K]+	187.08836	137.8
[M+H-H2O]+	131.12246	127.5
[M+HCOO]-	193.12340	155.0
[M+CH3COO]-	207.13905	177.9
[M+Na-2H]-	169.09987	140.5
[M]+	148.12465	132.8
[M]-	148.12575	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe