CID 17229016

955575-53-8

Structural Information

Molecular Formula

C₁₀H₁₀BrN₃

SMILES

CC1=C(C(=NN1)N)C2=CC=C(C=C2)Br

InChI

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

InChIKey

XBGQAVPNQRLZOV-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-5-methyl-1H-pyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
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	147.4
[M+Na]+	273.99503	160.1
[M-H]-	249.99853	153.3
[M+NH4]+	269.03963	166.7
[M+K]+	289.96897	147.1
[M+H-H2O]+	234.00307	146.0
[M+HCOO]-	296.00401	167.9
[M+CH3COO]-	310.01966	161.8
[M+Na-2H]-	271.98048	152.8
[M]+	251.00526	163.4
[M]-	251.00636	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe