CID 86219251

2923840-55-3

Structural Information

Molecular Formula

C₁₀H₉BrN₂

SMILES

CC1=NN(C=C1Br)C2=CC=CC=C2

InChI

InChI=1S/C10H9BrN2/c1-8-10(11)7-13(12-8)9-5-3-2-4-6-9/h2-7H,1H3

InChIKey

WTNLZECYALMEPU-UHFFFAOYSA-N

Compound name

4-bromo-3-methyl-1-phenylpyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 235.9949 Da
Monoisotopic Mass: 3.0
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]+	237.002176	142.2
[M+Na]+	258.984118	155.6
[M-H]-	234.987624	149.7
[M+NH4]+	254.028723	163.2
[M+K]+	274.958058	144.4
[M+H-H2O]+	218.992160	141.4
[M+HCOO]-	280.993101	163.9
[M+CH3COO]-	295.008751	158.0
[M+Na-2H]-	256.969566	149.6
[M]+	235.99435142	161.3
[M]-	235.99544858	161.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe