CID 3015706

Heptadecane-1,2-diol

Structural Information

Molecular Formula

C₁₇H₃₆O₂

SMILES

CCCCCCCCCCCCCCCC(CO)O

InChI

InChI=1S/C17H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18/h17-19H,2-16H2,1H3

InChIKey

FDEPHESLFILWER-UHFFFAOYSA-N

Compound name

heptadecane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 225
Patents: 272.27155 Da
Monoisotopic Mass: 6.7
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]+	273.278826	176.9
[M+Na]+	295.260768	178.4
[M-H]-	271.264274	172.3
[M+NH4]+	290.305373	191.9
[M+K]+	311.234708	174.9
[M+H-H2O]+	255.268810	170.6
[M+HCOO]-	317.269751	193.5
[M+CH3COO]-	331.285401	199.7
[M+Na-2H]-	293.246216	175.7
[M]+	272.27100142	180.7
[M]-	272.27209858	180.7

Literature stripe

literature stripe

Patent stripe

patents stripe