CID 85942

Tetradecane-7,8-diol

Structural Information

Molecular Formula

C₁₄H₃₀O₂

SMILES

CCCCCCC(C(CCCCCC)O)O

InChI

InChI=1S/C14H30O2/c1-3-5-7-9-11-13(15)14(16)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3

InChIKey

XKZGHFFSJSBUFA-UHFFFAOYSA-N

Compound name

tetradecane-7,8-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 154
Patents: 230.22458 Da
Monoisotopic Mass: 4.7
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]+	231.231856	164.1
[M+Na]+	253.213798	166.7
[M-H]-	229.217304	160.2
[M+NH4]+	248.258403	180.9
[M+K]+	269.187738	164.4
[M+H-H2O]+	213.221840	158.6
[M+HCOO]-	275.222781	180.7
[M+CH3COO]-	289.238431	191.6
[M+Na-2H]-	251.199246	163.2
[M]+	230.22403142	166.2
[M]-	230.22512858	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe