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]+	185.072766	139.0
[M+Na]+	207.054708	148.5
[M-H]-	183.058214	141.1
[M+NH4]+	202.099313	159.2
[M+K]+	223.028648	142.3
[M+H-H2O]+	167.062750	129.6
[M+HCOO]-	229.063691	149.5
[M+CH3COO]-	243.079341	187.6
[M+Na-2H]-	205.040156	142.8
[M]+	184.06494142	131.9
[M]-	184.06603858	131.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.