CID 2825093

Schembl14132957

Structural Information

Molecular Formula

C₁₄H₁₁BrN₄

SMILES

C1=CC=C(C=C1)C2=C(N(N=N2)C3=CC=C(C=C3)Br)N

InChI

InChI=1S/C14H11BrN4/c15-11-6-8-12(9-7-11)19-14(16)13(17-18-19)10-4-2-1-3-5-10/h1-9H,16H2

InChIKey

WYKKTMOGJWNJQI-UHFFFAOYSA-N

Compound name

3-(4-bromophenyl)-5-phenyltriazol-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 4
Patents: 314.01672 Da
Monoisotopic Mass: 3.4
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]+	315.023996	161.8
[M+Na]+	337.005938	174.2
[M-H]-	313.009444	170.5
[M+NH4]+	332.050543	177.5
[M+K]+	352.979878	161.1
[M+H-H2O]+	297.013980	158.8
[M+HCOO]-	359.014921	182.5
[M+CH3COO]-	373.030571	175.5
[M+Na-2H]-	334.991386	168.0
[M]+	314.01617142	179.0
[M]-	314.01726858	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe