CID 155937691

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

Structural Information

Molecular Formula
C6H7BrN2O
SMILES
CC(=O)C1=CC(=NN1C)Br
InChI
InChI=1S/C6H7BrN2O/c1-4(10)5-3-6(7)8-9(5)2/h3H,1-2H3
InChIKey
QMCJSGVYYHLENK-UHFFFAOYSA-N
Compound name
1-(3-bromo-1-methylpyrazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

201.97418 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.981456 132.2
[M+Na]+ 224.963398 146.1
[M-H]- 200.966904 136.9
[M+NH4]+ 220.008003 154.6
[M+K]+ 240.937338 136.2
[M+H-H2O]+ 184.971440 132.1
[M+HCOO]- 246.972381 153.1
[M+CH3COO]- 260.988031 182.6
[M+Na-2H]- 222.948846 138.3
[M]+ 201.97363142 152.2
[M]- 201.97472858 152.2
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