CID 20591669

117713-15-2

Structural Information

Molecular Formula

C₁₆H₁₈

SMILES

CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C

InChI

InChI=1S/C16H18/c1-3-4-14-7-11-16(12-8-14)15-9-5-13(2)6-10-15/h5-12H,3-4H2,1-2H3

InChIKey

MYPHJNJOMQFYGS-UHFFFAOYSA-N

Compound name

1-methyl-4-(4-propylphenyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 105
Patents: 210.14085 Da
Monoisotopic Mass: 6.1
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]+	211.148126	147.7
[M+Na]+	233.130068	155.5
[M-H]-	209.133574	154.6
[M+NH4]+	228.174673	166.9
[M+K]+	249.104008	151.2
[M+H-H2O]+	193.138110	140.8
[M+HCOO]-	255.139051	171.6
[M+CH3COO]-	269.154701	190.4
[M+Na-2H]-	231.115516	153.5
[M]+	210.14030142	148.4
[M]-	210.14139858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe