CID 98037

1,2-hexadecanediol

Structural Information

Molecular Formula

C₁₆H₃₄O₂

SMILES

CCCCCCCCCCCCCCC(CO)O

InChI

InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3

InChIKey

BTOOAFQCTJZDRC-UHFFFAOYSA-N

Compound name

hexadecane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 18
References: 4919
Patents: 258.2559 Da
Monoisotopic Mass: 6.1
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]+	259.26318	169.5
[M+Na]+	281.24512	176.6
[M+NH4]+	276.28972	175.2
[M+K]+	297.21906	169.7
[M-H]-	257.24862	167.4
[M+Na-2H]-	279.23057	169.5
[M]+	258.25535	169.5
[M]-	258.25645	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe