CID 84719215

1-(5-bromo-1h-pyrazol-3-yl)ethan-1-one

Structural Information

Molecular Formula
C5H5BrN2O
SMILES
CC(=O)C1=NNC(=C1)Br
InChI
InChI=1S/C5H5BrN2O/c1-3(9)4-2-5(6)8-7-4/h2H,1H3,(H,7,8)
InChIKey
HFBWWUJPWDCYGI-UHFFFAOYSA-N
Compound name
1-(5-bromo-1H-pyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

187.95853 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.965806 129.6
[M+Na]+ 210.947748 142.5
[M-H]- 186.951254 132.7
[M+NH4]+ 205.992353 151.5
[M+K]+ 226.921688 132.0
[M+H-H2O]+ 170.955790 129.5
[M+HCOO]- 232.956731 149.3
[M+CH3COO]- 246.972381 176.2
[M+Na-2H]- 208.933196 136.3
[M]+ 187.95798142 147.0
[M]- 187.95907858 147.0
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

No patent data available for this compound.