CID 59774117

1337607-03-0

Structural Information

Molecular Formula

C₁₀H₉BrN₂

SMILES

CC1=CC=CC=C1N2C=C(C=N2)Br

InChI

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

InChIKey

HMULFHZEMGDGLG-UHFFFAOYSA-N

Compound name

4-bromo-1-(2-methylphenyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 235.9949 Da
Monoisotopic Mass: 2.9
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]+	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