CID 171036022

3-ethynyl-3-methylcyclobutanone

Structural Information

Molecular Formula
C7H8O
SMILES
CC1(CC(=O)C1)C#C
InChI
InChI=1S/C7H8O/c1-3-7(2)4-6(8)5-7/h1H,4-5H2,2H3
InChIKey
AFGGUCCSJHNYHB-UHFFFAOYSA-N
Compound name
3-ethynyl-3-methylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

108.05752 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.064796 114.6
[M+Na]+ 131.046738 124.6
[M-H]- 107.050244 118.2
[M+NH4]+ 126.091343 131.6
[M+K]+ 147.020678 125.8
[M+H-H2O]+ 91.054780 101.9
[M+HCOO]- 153.055721 132.0
[M+CH3COO]- 167.071371 181.2
[M+Na-2H]- 129.032186 121.5
[M]+ 108.05697142 117.3
[M]- 108.05806858 117.3
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

No patent data available for this compound.