CID 20274687

3-ethynylcyclobutan-1-one

Structural Information

Molecular Formula
C6H6O
SMILES
C#CC1CC(=O)C1
InChI
InChI=1S/C6H6O/c1-2-5-3-6(7)4-5/h1,5H,3-4H2
InChIKey
ZIZGUPFKVRDELY-UHFFFAOYSA-N
Compound name
3-ethynylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

94.04186 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 95.049136 108.6
[M+Na]+ 117.031078 118.0
[M-H]- 93.034584 111.8
[M+NH4]+ 112.075683 124.2
[M+K]+ 133.005018 120.0
[M+H-H2O]+ 77.039120 94.8
[M+HCOO]- 139.040061 126.2
[M+CH3COO]- 153.055711 178.9
[M+Na-2H]- 115.016526 115.1
[M]+ 94.04131142 110.7
[M]- 94.04240858 110.7
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