CID 137818

3075-84-1

Structural Information

Molecular Formula

C₁₆H₁₈

SMILES

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

InChI

InChI=1S/C16H18/c1-11-5-7-13(3)15(9-11)16-10-12(2)6-8-14(16)4/h5-10H,1-4H3

InChIKey

ZHTROMYSDSTCCE-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylphenyl)-1,4-dimethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 117
Patents: 210.14085 Da
Monoisotopic Mass: 5.0
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]+	211.148126	146.3
[M+Na]+	233.130068	156.0
[M-H]-	209.133574	154.0
[M+NH4]+	228.174673	166.1
[M+K]+	249.104008	151.8
[M+H-H2O]+	193.138110	139.8
[M+HCOO]-	255.139051	170.1
[M+CH3COO]-	269.154701	192.7
[M+Na-2H]-	231.115516	150.7
[M]+	210.14030142	147.7
[M]-	210.14139858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe