CID 15085

Hexadecylbenzene

Structural Information

Molecular Formula

C₂₂H₃₈

SMILES

CCCCCCCCCCCCCCCCC1=CC=CC=C1

InChI

InChI=1S/C22H38/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3

InChIKey

DEQLTFPCJRGSHW-UHFFFAOYSA-N

Compound name

hexadecylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3688
Patents: 302.29736 Da
Monoisotopic Mass: 10.9
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]+	303.30464	183.4
[M+Na]+	325.28658	185.2
[M-H]-	301.29008	184.4
[M+NH4]+	320.33118	198.5
[M+K]+	341.26052	180.0
[M+H-H2O]+	285.29462	175.3
[M+HCOO]-	347.29556	203.5
[M+CH3COO]-	361.31121	210.7
[M+Na-2H]-	323.27203	184.5
[M]+	302.29681	188.0
[M]-	302.29791	188.0

Literature stripe

literature stripe

Patent stripe

patents stripe