CID 7017416

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

Structural Information

Molecular Formula
C6H8N2O
SMILES
CC(=O)C1=CC=NN1C
InChI
InChI=1S/C6H8N2O/c1-5(9)6-3-4-7-8(6)2/h3-4H,1-2H3
InChIKey
UXNMMULCZUAIHE-UHFFFAOYSA-N
Compound name
1-(2-methylpyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

124.06366 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.070936 122.6
[M+Na]+ 147.052878 132.3
[M-H]- 123.056384 124.1
[M+NH4]+ 142.097483 144.2
[M+K]+ 163.026818 131.6
[M+H-H2O]+ 107.060920 116.2
[M+HCOO]- 169.061861 145.7
[M+CH3COO]- 183.077511 170.9
[M+Na-2H]- 145.038326 128.1
[M]+ 124.06311142 123.7
[M]- 124.06420858 123.7
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