CID 521731

Docosylbenzene

Structural Information

Molecular Formula

C₂₈H₅₀

SMILES

CCCCCCCCCCCCCCCCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C28H50/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28/h21,23-24,26-27H,2-20,22,25H2,1H3

InChIKey

MEYUFRQDILUMEC-UHFFFAOYSA-N

Compound name

docosylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 613
Patents: 386.39127 Da
Monoisotopic Mass: 14.2
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]+	387.39855	210.0
[M+Na]+	409.38049	209.2
[M-H]-	385.38399	209.7
[M+NH4]+	404.42509	221.6
[M+K]+	425.35443	202.4
[M+H-H2O]+	369.38853	200.6
[M+HCOO]-	431.38947	228.0
[M+CH3COO]-	445.40512	228.4
[M+Na-2H]-	407.36594	207.8
[M]+	386.39072	216.8
[M]-	386.39182	216.8

Literature stripe

literature stripe

Patent stripe

patents stripe