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

3
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]+ 117.03108 118.0
[M-H]- 93.034584 111.8
[M+NH4]+ 112.07568 124.2
[M+K]+ 133.00502 120.0
[M+H-H2O]+ 77.039120 94.8
[M+HCOO]- 139.04006 126.2
[M+CH3COO]- 153.05571 178.9
[M+Na-2H]- 115.01653 115.1
[M]+ 94.041311 110.7
[M]- 94.042409 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