CID 81563

7144-22-1

Structural Information

Molecular Formula

C₄H₆N₈

SMILES

C1(=NC2=NN=C(N2C(=N1)N)N)N

InChI

InChI=1S/C4H6N8/c5-1-8-2(6)12-3(7)10-11-4(12)9-1/h(H2,7,10)(H4,5,6,8,9,11)

InChIKey

KMZCSSCUBKHIJS-UHFFFAOYSA-N

Compound name

[1,2,4]triazolo[4,3-a][1,3,5]triazine-3,5,7-triamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 166.07155 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]+	167.07883	131.4
[M+Na]+	189.06077	144.1
[M-H]-	165.06427	130.3
[M+NH4]+	184.10537	147.3
[M+K]+	205.03471	140.3
[M+H-H2O]+	149.06881	122.9
[M+HCOO]-	211.06975	154.5
[M+CH3COO]-	225.08540	144.4
[M+Na-2H]-	187.04622	140.2
[M]+	166.07100	129.6
[M]-	166.07210	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe