CID 59199898

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

Structural Information

Molecular Formula

C₈H₈N₄

SMILES

C1=CC(=CC(=C1)N2C=CN=N2)N

InChI

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

InChIKey

JEGAFPBDMIPBAI-UHFFFAOYSA-N

Compound name

3-(triazol-1-yl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 160.07489 Da
Monoisotopic Mass: 0.7
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]+	161.082166	130.9
[M+Na]+	183.064108	140.3
[M-H]-	159.067614	133.7
[M+NH4]+	178.108713	148.8
[M+K]+	199.038048	137.1
[M+H-H2O]+	143.072150	122.1
[M+HCOO]-	205.073091	154.6
[M+CH3COO]-	219.088741	144.4
[M+Na-2H]-	181.049556	138.4
[M]+	160.07434142	128.9
[M]-	160.07543858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe