CID 79758

1,12-dodecanediol

Structural Information

Molecular Formula

C₁₂H₂₆O₂

SMILES

C(CCCCCCO)CCCCCO

InChI

InChI=1S/C12H26O2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h13-14H,1-12H2

InChIKey

GHLKSLMMWAKNBM-UHFFFAOYSA-N

Compound name

dodecane-1,12-diol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 13
References: 57227
Patents: 202.19328 Da
Monoisotopic Mass: 4.1
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]+	203.20056	153.6
[M+Na]+	225.18250	157.4
[M-H]-	201.18600	149.8
[M+NH4]+	220.22710	171.5
[M+K]+	241.15644	154.7
[M+H-H2O]+	185.19054	148.2
[M+HCOO]-	247.19148	172.8
[M+CH3COO]-	261.20713	184.0
[M+Na-2H]-	223.16795	156.4
[M]+	202.19273	156.2
[M]-	202.19383	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe