CID 95421

1,12-octadecanediol

Structural Information

Molecular Formula

C₁₈H₃₈O₂

SMILES

CCCCCCC(CCCCCCCCCCCO)O

InChI

InChI=1S/C18H38O2/c1-2-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19/h18-20H,2-17H2,1H3

InChIKey

KHLCTMQBMINUNT-UHFFFAOYSA-N

Compound name

octadecane-1,12-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5806
Patents: 286.28717 Da
Monoisotopic Mass: 7.0
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]+	287.29445	181.3
[M+Na]+	309.27639	182.4
[M-H]-	285.27989	176.5
[M+NH4]+	304.32099	195.8
[M+K]+	325.25033	178.6
[M+H-H2O]+	269.28443	174.9
[M+HCOO]-	331.28537	197.6
[M+CH3COO]-	345.30102	202.7
[M+Na-2H]-	307.26184	179.6
[M]+	286.28662	185.5
[M]-	286.28772	185.5

Literature stripe

literature stripe

Patent stripe

patents stripe