CID 151460315

2802981-74-2

Structural Information

Molecular Formula
C6H6N2O
SMILES
C#CCN1C=CC(=O)N1
InChI
InChI=1S/C6H6N2O/c1-2-4-8-5-3-6(9)7-8/h1,3,5H,4H2,(H,7,9)
InChIKey
PIHRZZOYEMZEOD-UHFFFAOYSA-N
Compound name
2-prop-2-ynyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

122.04801 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.05529 121.7
[M+Na]+ 145.03723 132.9
[M-H]- 121.04073 119.9
[M+NH4]+ 140.08183 139.9
[M+K]+ 161.01117 129.5
[M+H-H2O]+ 105.04527 108.7
[M+HCOO]- 167.04621 138.3
[M+CH3COO]- 181.06186 175.5
[M+Na-2H]- 143.02268 126.7
[M]+ 122.04746 115.2
[M]- 122.04856 115.2
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