CID 21832

N-heptylcyclohexane

Structural Information

Molecular Formula

C₁₃H₂₆

SMILES

CCCCCCCC1CCCCC1

InChI

InChI=1S/C13H26/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h13H,2-12H2,1H3

InChIKey

MSTLSCNJAHAQNU-UHFFFAOYSA-N

Compound name

heptylcyclohexane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1626
Patents: 182.20345 Da
Monoisotopic Mass: 6.8
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]+	183.210726	148.0
[M+Na]+	205.192668	150.5
[M-H]-	181.196174	149.7
[M+NH4]+	200.237273	167.8
[M+K]+	221.166608	148.5
[M+H-H2O]+	165.200710	141.8
[M+HCOO]-	227.201651	166.8
[M+CH3COO]-	241.217301	184.8
[M+Na-2H]-	203.178116	151.0
[M]+	182.20290142	145.0
[M]-	182.20399858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe