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

0
Patents

122.04801 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.055286 121.7
[M+Na]+ 145.037228 132.9
[M-H]- 121.040734 119.9
[M+NH4]+ 140.081833 139.9
[M+K]+ 161.011168 129.5
[M+H-H2O]+ 105.045270 108.7
[M+HCOO]- 167.046211 138.3
[M+CH3COO]- 181.061861 175.5
[M+Na-2H]- 143.022676 126.7
[M]+ 122.04746142 115.2
[M]- 122.04855858 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