CID 292286

9-octylheptadecane

Structural Information

Molecular Formula

C₂₅H₅₂

SMILES

CCCCCCCCC(CCCCCCCC)CCCCCCCC

InChI

InChI=1S/C25H52/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3/h25H,4-24H2,1-3H3

InChIKey

ZLIOPNROBPMBFI-UHFFFAOYSA-N

Compound name

9-octylheptadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 243
Patents: 352.4069 Da
Monoisotopic Mass: 13.5
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]+	353.414176	205.6
[M+Na]+	375.396118	204.7
[M-H]-	351.399624	202.3
[M+NH4]+	370.440723	219.0
[M+K]+	391.370058	199.9
[M+H-H2O]+	335.404160	197.8
[M+HCOO]-	397.405101	222.0
[M+CH3COO]-	411.420751	225.2
[M+Na-2H]-	373.381566	201.1
[M]+	352.40635142	213.4
[M]-	352.40744858	213.4

Literature stripe

literature stripe

Patent stripe

patents stripe