CID 83267928

4-ethynylcyclohexan-1-one

Structural Information

Molecular Formula
C8H10O
SMILES
C#CC1CCC(=O)CC1
InChI
InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h1,7H,3-6H2
InChIKey
XPEFFGQWHGOVGH-UHFFFAOYSA-N
Compound name
4-ethynylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

122.073166 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.08044 123.5
[M+Na]+ 145.06238 132.6
[M-H]- 121.06589 125.7
[M+NH4]+ 140.10699 143.5
[M+K]+ 161.03632 129.2
[M+H-H2O]+ 105.07043 112.9
[M+HCOO]- 167.07137 139.3
[M+CH3COO]- 181.08702 179.3
[M+Na-2H]- 143.04783 128.3
[M]+ 122.07262 114.6
[M]- 122.07371 114.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe