CID 11715390

1,10-dodecanediol

Structural Information

Molecular Formula

C₁₂H₂₆O₂

SMILES

CCC(CCCCCCCCCO)O

InChI

InChI=1S/C12H26O2/c1-2-12(14)10-8-6-4-3-5-7-9-11-13/h12-14H,2-11H2,1H3

InChIKey

BWELVAFPJUDDFX-UHFFFAOYSA-N

Compound name

dodecane-1,10-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1153
Patents: 202.19328 Da
Monoisotopic Mass: 3.4
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]+	203.20056	154.5
[M+Na]+	225.18250	158.1
[M-H]-	201.18600	150.8
[M+NH4]+	220.22710	172.4
[M+K]+	241.15644	155.8
[M+H-H2O]+	185.19054	149.2
[M+HCOO]-	247.19148	172.7
[M+CH3COO]-	261.20713	184.7
[M+Na-2H]-	223.16795	155.9
[M]+	202.19273	156.4
[M]-	202.19383	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe