CID 236366

6333-06-8

Structural Information

Molecular Formula

C₁₆H₃₀O₂

SMILES

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

InChI

InChI=1S/C16H30O2/c1-5-7-9-11-15(3,17)13-14-16(4,18)12-10-8-6-2/h17-18H,5-12H2,1-4H3

InChIKey

FNYZVVKXIJDMPU-UHFFFAOYSA-N

Compound name

6,9-dimethyltetradec-7-yne-6,9-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 254.22458 Da
Monoisotopic Mass: 4.0
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]+	255.23186	168.3
[M+Na]+	277.21380	174.2
[M-H]-	253.21730	164.9
[M+NH4]+	272.25840	182.8
[M+K]+	293.18774	170.9
[M+H-H2O]+	237.22184	158.0
[M+HCOO]-	299.22278	178.7
[M+CH3COO]-	313.23843	200.6
[M+Na-2H]-	275.19925	170.1
[M]+	254.22403	165.2
[M]-	254.22513	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe