CID 4980025

57654-36-1

Structural Information

Molecular Formula

C₁₂H₈N₆

SMILES

C1=CN=CC=C1C2=NN=C(N=N2)C3=CC=NC=C3

InChI

InChI=1S/C12H8N6/c1-5-13-6-2-9(1)11-15-17-12(18-16-11)10-3-7-14-8-4-10/h1-8H

InChIKey

MQSMIIJCRWDMDL-UHFFFAOYSA-N

Compound name

3,6-dipyridin-4-yl-1,2,4,5-tetrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 280
Patents: 236.08104 Da
Monoisotopic Mass: -0.2
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]+	237.088316	154.7
[M+Na]+	259.070258	164.6
[M-H]-	235.073764	156.2
[M+NH4]+	254.114863	163.1
[M+K]+	275.044198	157.9
[M+H-H2O]+	219.078300	142.0
[M+HCOO]-	281.079241	172.2
[M+CH3COO]-	295.094891	165.0
[M+Na-2H]-	257.055706	165.6
[M]+	236.08049142	153.3
[M]-	236.08158858	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe