CID 12430169

3-ethynylcyclohexan-1-one

Structural Information

Molecular Formula
C8H10O
SMILES
C#CC1CCCC(=O)C1
InChI
InChI=1S/C8H10O/c1-2-7-4-3-5-8(9)6-7/h1,7H,3-6H2
InChIKey
MXEXGWVDPLEEMV-UHFFFAOYSA-N
Compound name
3-ethynylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

122.073166 Da
Monoisotopic Mass

0.9
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

literature stripe

Patent stripe

patents stripe