CID 58490200

1092689-33-2

Structural Information

Molecular Formula

C₉H₉N₅

SMILES

C1=CC(=CC=C1CN)C2=NN=CN=N2

InChI

InChI=1S/C9H9N5/c10-5-7-1-3-8(4-2-7)9-13-11-6-12-14-9/h1-4,6H,5,10H2

InChIKey

JGCOJRPYFRRONJ-UHFFFAOYSA-N

Compound name

[4-(1,2,4,5-tetrazin-3-yl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 250
Patents: 187.0858 Da
Monoisotopic Mass: -0.9
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]+	188.09308	140.4
[M+Na]+	210.07502	149.6
[M-H]-	186.07852	141.5
[M+NH4]+	205.11962	153.9
[M+K]+	226.04896	145.1
[M+H-H2O]+	170.08306	130.4
[M+HCOO]-	232.08400	161.4
[M+CH3COO]-	246.09965	152.3
[M+Na-2H]-	208.06047	150.2
[M]+	187.08525	138.5
[M]-	187.08635	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe