CID 13221039

1-(5-methyl-1h-pyrazol-4-yl)ethan-1-one

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC1=C(C=NN1)C(=O)C
InChI
InChI=1S/C6H8N2O/c1-4-6(5(2)9)3-7-8-4/h3H,1-2H3,(H,7,8)
InChIKey
MITHGUSEVJOZDH-UHFFFAOYSA-N
Compound name
1-(5-methyl-1H-pyrazol-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

124.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 123.7
[M+Na]+ 147.05288 132.9
[M-H]- 123.05638 123.8
[M+NH4]+ 142.09748 144.6
[M+K]+ 163.02682 131.3
[M+H-H2O]+ 107.06092 117.5
[M+HCOO]- 169.06186 145.3
[M+CH3COO]- 183.07751 168.2
[M+Na-2H]- 145.03833 128.7
[M]+ 124.06311 122.8
[M]- 124.06421 122.8
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