CID 258550

4-isopropenyl-o-xylene

Structural Information

Molecular Formula

C₁₁H₁₄

SMILES

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

InChI

InChI=1S/C11H14/c1-8(2)11-6-5-9(3)10(4)7-11/h5-7H,1H2,2-4H3

InChIKey

XSQYYLSXKMCPJQ-UHFFFAOYSA-N

Compound name

1,2-dimethyl-4-prop-1-en-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 220
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	129.4
[M+Na]+	169.09876	138.1
[M-H]-	145.10226	133.7
[M+NH4]+	164.14336	151.6
[M+K]+	185.07270	135.7
[M+H-H2O]+	129.10680	124.6
[M+HCOO]-	191.10774	152.7
[M+CH3COO]-	205.12339	179.7
[M+Na-2H]-	167.08421	134.3
[M]+	146.10899	129.6
[M]-	146.11009	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe