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: 1
Patents: 201.97418 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	202.98146	138.6
[M+Na]+	224.96340	140.7
[M+NH4]+	220.00800	142.5
[M+K]+	240.93734	143.0
[M-H]-	200.96690	137.0
[M+Na-2H]-	222.94885	140.5
[M]+	201.97363	137.0
[M]-	201.97473	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe