CID 3052732

4-(4h-1,2,4-triazol-3-yl)aniline

Structural Information

Molecular Formula

C₈H₈N₄

SMILES

C1=CC(=CC=C1C2=NC=NN2)N

InChI

InChI=1S/C8H8N4/c9-7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)

InChIKey

KTEQHOVTBRZQPC-UHFFFAOYSA-N

Compound name

4-(1H-1,2,4-triazol-5-yl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 95
Patents: 160.07489 Da
Monoisotopic Mass: 1.0
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]+	161.08217	131.4
[M+Na]+	183.06411	140.3
[M-H]-	159.06761	132.9
[M+NH4]+	178.10871	148.6
[M+K]+	199.03805	136.2
[M+H-H2O]+	143.07215	122.9
[M+HCOO]-	205.07309	153.6
[M+CH3COO]-	219.08874	144.2
[M+Na-2H]-	181.04956	138.4
[M]+	160.07434	127.6
[M]-	160.07544	127.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe