CID 73120919

Schembl29699344

Structural Information

Molecular Formula

C₁₄H₂₀O

SMILES

CCCCCCCC1C(O1)CC#CC#C

InChI

InChI=1S/C14H20O/c1-3-5-7-8-10-12-14-13(15-14)11-9-6-4-2/h2,13-14H,3,5,7-8,10-12H2,1H3

InChIKey

CRSUKNCTBDUAQP-UHFFFAOYSA-N

Compound name

2-heptyl-3-penta-2,4-diynyloxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 204.15141 Da
Monoisotopic Mass: 4.4
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]+	205.158686	141.6
[M+Na]+	227.140628	158.5
[M-H]-	203.144134	147.9
[M+NH4]+	222.185233	153.6
[M+K]+	243.114568	150.8
[M+H-H2O]+	187.148670	131.6
[M+HCOO]-	249.149611	153.5
[M+CH3COO]-	263.165261	215.0
[M+Na-2H]-	225.126076	146.8
[M]+	204.15086142	140.9
[M]-	204.15195858	140.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe