CID 22397523

1-(4-bromo-1h-pyrazol-5-yl)ethan-1-one

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

CC(=O)C1=C(C=NN1)Br

InChI

InChI=1S/C5H5BrN2O/c1-3(9)5-4(6)2-7-8-5/h2H,1H3,(H,7,8)

InChIKey

ODWUEEGAVLRFDJ-UHFFFAOYSA-N

Compound name

1-(4-bromo-1H-pyrazol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 187.95853 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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe