CID 103123693

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

Structural Information

Molecular Formula
C6H7BrN2O
SMILES
CN1C=CC(=N1)C(=O)CBr
InChI
InChI=1S/C6H7BrN2O/c1-9-3-2-5(8-9)6(10)4-7/h2-3H,4H2,1H3
InChIKey
XPRPNECDGHWSCI-UHFFFAOYSA-N
Compound name
2-bromo-1-(1-methylpyrazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

201.97418 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.981456 133.0
[M+Na]+ 224.963398 145.9
[M-H]- 200.966904 137.2
[M+NH4]+ 220.008003 155.1
[M+K]+ 240.937338 136.1
[M+H-H2O]+ 184.971440 132.5
[M+HCOO]- 246.972381 153.8
[M+CH3COO]- 260.988031 181.5
[M+Na-2H]- 222.948846 139.7
[M]+ 201.97363142 152.6
[M]- 201.97472858 152.6
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