CID 23357

3-ethynylhept-1-en-3-ol

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CCCCC(C=C)(C#C)O

InChI

InChI=1S/C9H14O/c1-4-7-8-9(10,5-2)6-3/h2,6,10H,3-4,7-8H2,1H3

InChIKey

DGIMUSVUQUXGQX-UHFFFAOYSA-N

Compound name

3-ethynylhept-1-en-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 138.10446 Da
Monoisotopic Mass: 2.1
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]+	139.111736	133.0
[M+Na]+	161.093678	141.9
[M-H]-	137.097184	131.7
[M+NH4]+	156.138283	152.2
[M+K]+	177.067618	139.3
[M+H-H2O]+	121.101720	123.4
[M+HCOO]-	183.102661	148.2
[M+CH3COO]-	197.118311	182.3
[M+Na-2H]-	159.079126	138.0
[M]+	138.10391142	128.1
[M]-	138.10500858	128.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe