CID 12342083

721-54-0

Structural Information

Molecular Formula

C₁₆H₁₈

SMILES

CC1=CC(=CC=C1)CC2=C(C=C(C=C2)C)C

InChI

InChI=1S/C16H18/c1-12-5-4-6-15(10-12)11-16-8-7-13(2)9-14(16)3/h4-10H,11H2,1-3H3

InChIKey

CUOMESIAXPQWEM-UHFFFAOYSA-N

Compound name

2,4-dimethyl-1-[(3-methylphenyl)methyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.14085 Da
Monoisotopic Mass: 4.9
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]+	211.14813	147.1
[M+Na]+	233.13007	155.8
[M-H]-	209.13357	154.3
[M+NH4]+	228.17467	166.6
[M+K]+	249.10401	151.6
[M+H-H2O]+	193.13811	140.3
[M+HCOO]-	255.13905	170.9
[M+CH3COO]-	269.15470	191.5
[M+Na-2H]-	231.11552	152.2
[M]+	210.14030	148.1
[M]-	210.14140	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe