CID 4559490

72411-50-8

Structural Information

Molecular Formula

C₁₅H₁₂BrN₃

SMILES

C1=CC=C(C=C1)C2=NN(C(=C2)N)C3=CC=C(C=C3)Br

InChI

InChI=1S/C15H12BrN3/c16-12-6-8-13(9-7-12)19-15(17)10-14(18-19)11-4-2-1-3-5-11/h1-10H,17H2

InChIKey

QCTCKFIPUHVCIW-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)-5-phenylpyrazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 313.02145 Da
Monoisotopic Mass: 3.9
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]+	314.02873	163.7
[M+Na]+	336.01067	175.7
[M-H]-	312.01417	173.5
[M+NH4]+	331.05527	180.7
[M+K]+	351.98461	162.5
[M+H-H2O]+	296.01871	161.2
[M+HCOO]-	358.01965	185.2
[M+CH3COO]-	372.03530	177.5
[M+Na-2H]-	333.99612	169.1
[M]+	313.02090	180.7
[M]-	313.02200	180.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe