CID 20572

4489-84-3

Structural Information

Molecular Formula

C₁₁H₁₄

SMILES

CC(=CCC1=CC=CC=C1)C

InChI

InChI=1S/C11H14/c1-10(2)8-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3

InChIKey

XGADZHWYGCKKJF-UHFFFAOYSA-N

Compound name

3-methylbut-2-enylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 59
Patents: 146.10954 Da
Monoisotopic Mass: 4.1
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]+	147.11682	132.9
[M+Na]+	169.09876	146.4
[M+NH4]+	164.14336	142.6
[M+K]+	185.07270	138.4
[M-H]-	145.10226	136.0
[M+Na-2H]-	167.08421	140.9
[M]+	146.10899	135.8
[M]-	146.11009	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe