CID 7017423

1-(4-bromo-1-methyl-1h-pyrazol-5-yl)ethanone

Structural Information

Molecular Formula

C₆H₇BrN₂O

SMILES

CC(=O)C1=C(C=NN1C)Br

InChI

InChI=1S/C6H7BrN2O/c1-4(10)6-5(7)3-8-9(6)2/h3H,1-2H3

InChIKey

DSOXXTVBGWJNLF-UHFFFAOYSA-N

Compound name

1-(4-bromo-2-methylpyrazol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 201.97418 Da
Monoisotopic Mass: 0.9
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	132.2
[M+Na]+	224.96340	146.1
[M-H]-	200.96690	136.9
[M+NH4]+	220.00800	154.6
[M+K]+	240.93734	136.2
[M+H-H2O]+	184.97144	132.1
[M+HCOO]-	246.97238	153.1
[M+CH3COO]-	260.98803	182.6
[M+Na-2H]-	222.94885	138.3
[M]+	201.97363	152.2
[M]-	201.97473	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe