CID 16607

Octylbenzene

Structural Information

Molecular Formula

C₁₄H₂₂

SMILES

CCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C14H22/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h7,9-10,12-13H,2-6,8,11H2,1H3

InChIKey

CDKDZKXSXLNROY-UHFFFAOYSA-N

Compound name

octylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 49
References: 22402
Patents: 190.17215 Da
Monoisotopic Mass: 6.6
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]+	191.17943	146.8
[M+Na]+	213.16137	152.1
[M-H]-	189.16487	149.4
[M+NH4]+	208.20597	166.5
[M+K]+	229.13531	149.0
[M+H-H2O]+	173.16941	140.4
[M+HCOO]-	235.17035	169.7
[M+CH3COO]-	249.18600	186.7
[M+Na-2H]-	211.14682	152.4
[M]+	190.17160	148.5
[M]-	190.17270	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe