CID 4339679

5-amino-4-bromo-3-methyl-1-phenylpyrazole

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃

SMILES

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

InChI

InChI=1S/C10H10BrN3/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3

InChIKey

KNUGDEKPCNCMIO-UHFFFAOYSA-N

Compound name

4-bromo-5-methyl-2-phenylpyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 251.00581 Da
Monoisotopic Mass: 2.6
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]+	252.01309	146.6
[M+Na]+	273.99503	159.8
[M-H]-	249.99853	153.8
[M+NH4]+	269.03963	166.6
[M+K]+	289.96897	147.7
[M+H-H2O]+	234.00307	145.0
[M+HCOO]-	296.00401	168.5
[M+CH3COO]-	310.01966	161.7
[M+Na-2H]-	271.98048	152.5
[M]+	251.00526	164.3
[M]-	251.00636	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe