CID 45081572

72335-84-3

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

C#CCC1(CCCCC1)C(=O)Cl

InChI

InChI=1S/C10H13ClO/c1-2-6-10(9(11)12)7-4-3-5-8-10/h1H,3-8H2

InChIKey

YEKGYGDBJDRKBH-UHFFFAOYSA-N

Compound name

1-prop-2-ynylcyclohexane-1-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.06549 Da
Monoisotopic Mass: 3.3
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]+	185.07277	136.9
[M+Na]+	207.05471	148.1
[M+NH4]+	202.09931	143.6
[M+K]+	223.02865	137.0
[M-H]-	183.05821	130.8
[M+Na-2H]-	205.04016	140.7
[M]+	184.06494	136.3
[M]-	184.06604	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.