CID 42607316

Iso-1,2-heptadecanediol

Structural Information

Molecular Formula

C₁₇H₃₆O₂

SMILES

CCCCCCCCCCCCCCC(C)(CO)O

InChI

InChI=1S/C17H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2,19)16-18/h18-19H,3-16H2,1-2H3

InChIKey

BGKYMSPWHCZNLU-UHFFFAOYSA-N

Compound name

2-methylhexadecane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 272.27155 Da
Monoisotopic Mass: 6.3
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]+	273.27883	176.5
[M+Na]+	295.26077	178.7
[M-H]-	271.26427	172.1
[M+NH4]+	290.30537	191.7
[M+K]+	311.23471	175.1
[M+H-H2O]+	255.26881	170.8
[M+HCOO]-	317.26975	192.5
[M+CH3COO]-	331.28540	199.4
[M+Na-2H]-	293.24622	177.3
[M]+	272.27100	180.5
[M]-	272.27210	180.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe