CID 3596939

37687-18-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

277
Patents

124.06366 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.07094 124.2
[M+Na]+ 147.05288 135.8
[M+NH4]+ 142.09748 131.9
[M+K]+ 163.02682 132.6
[M-H]- 123.05638 124.1
[M+Na-2H]- 145.03833 129.7
[M]+ 124.06311 125.5
[M]- 124.06421 125.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe