CID 22698

3-ethyl-1-pentyn-3-ol

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CCC(CC)(C#C)O

InChI

InChI=1S/C7H12O/c1-4-7(8,5-2)6-3/h1,8H,5-6H2,2-3H3

InChIKey

PUNRPAWKFTXZIW-UHFFFAOYSA-N

Compound name

3-ethylpent-1-yn-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 638
Patents: 112.08881 Da
Monoisotopic Mass: 1.3
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]+	113.09609	123.1
[M+Na]+	135.07803	133.2
[M+NH4]+	130.12263	127.6
[M+K]+	151.05197	125.5
[M-H]-	111.08153	114.4
[M+Na-2H]-	133.06348	124.5
[M]+	112.08826	121.2
[M]-	112.08936	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe