CID 77954

Undecane-1,4-diol

Structural Information

Molecular Formula

C₁₁H₂₄O₂

SMILES

CCCCCCCC(CCCO)O

InChI

InChI=1S/C11H24O2/c1-2-3-4-5-6-8-11(13)9-7-10-12/h11-13H,2-10H2,1H3

InChIKey

OQDSNPMZDSAHIZ-UHFFFAOYSA-N

Compound name

undecane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 188.17763 Da
Monoisotopic Mass: 3.1
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]+	189.184906	149.9
[M+Na]+	211.166848	154.0
[M-H]-	187.170354	146.4
[M+NH4]+	206.211453	168.4
[M+K]+	227.140788	152.0
[M+H-H2O]+	171.174890	144.8
[M+HCOO]-	233.175831	168.5
[M+CH3COO]-	247.191481	181.7
[M+Na-2H]-	209.152296	151.9
[M]+	188.17708142	151.5
[M]-	188.17817858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe