CID 6430037

5,9-dimethylhexadecane

Structural Information

Molecular Formula

C₁₈H₃₈

SMILES

CCCCCCCC(C)CCCC(C)CCCC

InChI

InChI=1S/C18H38/c1-5-7-9-10-11-14-18(4)16-12-15-17(3)13-8-6-2/h17-18H,5-16H2,1-4H3

InChIKey

MSCAXABCKPATMC-UHFFFAOYSA-N

Compound name

5,9-dimethylhexadecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 61
Patents: 254.29735 Da
Monoisotopic Mass: 9.4
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]+	255.304626	174.9
[M+Na]+	277.286568	176.8
[M-H]-	253.290074	173.2
[M+NH4]+	272.331173	192.3
[M+K]+	293.260508	174.3
[M+H-H2O]+	237.294610	168.6
[M+HCOO]-	299.295551	192.7
[M+CH3COO]-	313.311201	205.2
[M+Na-2H]-	275.272016	173.0
[M]+	254.29680142	179.5
[M]-	254.29789858	179.5

Literature stripe

literature stripe

Patent stripe

patents stripe