CID 220863

3-ethyl-1-heptyn-3-ol

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

CCCCC(CC)(C#C)O

InChI

InChI=1S/C9H16O/c1-4-7-8-9(10,5-2)6-3/h2,10H,4,6-8H2,1,3H3

InChIKey

TXCLTIFWSNGTIK-UHFFFAOYSA-N

Compound name

3-ethylhept-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 140.12012 Da
Monoisotopic Mass: 2.2
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]+	141.12740	133.3
[M+Na]+	163.10934	141.9
[M-H]-	139.11284	131.9
[M+NH4]+	158.15394	152.4
[M+K]+	179.08328	139.9
[M+H-H2O]+	123.11738	123.6
[M+HCOO]-	185.11832	148.3
[M+CH3COO]-	199.13397	183.2
[M+Na-2H]-	161.09479	138.4
[M]+	140.11957	129.0
[M]-	140.12067	129.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe