CID 20837618

Schembl207735

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCC(C)C(C)(C)C#CC(C)(O)O

InChI

InChI=1S/C14H26O2/c1-6-7-8-9-12(2)13(3,4)10-11-14(5,15)16/h12,15-16H,6-9H2,1-5H3

InChIKey

AGGCEDYMGLPKNS-UHFFFAOYSA-N

Compound name

5,5,6-trimethylundec-3-yne-2,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1532
Patents: 226.19328 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]+	227.200556	160.9
[M+Na]+	249.182498	167.3
[M-H]-	225.186004	157.8
[M+NH4]+	244.227103	176.4
[M+K]+	265.156438	164.9
[M+H-H2O]+	209.190540	151.0
[M+HCOO]-	271.191481	171.0
[M+CH3COO]-	285.207131	196.0
[M+Na-2H]-	247.167946	162.4
[M]+	226.19273142	156.5
[M]-	226.19382858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe