CID 392336

Nsc692612

Structural Information

Molecular Formula

C₆H₆N₄O₄

SMILES

CN1C(=O)N2C(=O)N(C(=O)N2C1=O)C

InChI

InChI=1S/C6H6N4O4/c1-7-3(11)9-5(13)8(2)6(14)10(9)4(7)12/h1-2H3

InChIKey

QSDHEGQTZDPFFG-UHFFFAOYSA-N

Compound name

2,6-dimethyl-[1,2,4]triazolo[1,2-a][1,2,4]triazole-1,3,5,7-tetrone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.03891 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]+	199.04619	133.0
[M+Na]+	221.02813	149.9
[M-H]-	197.03163	135.4
[M+NH4]+	216.07273	152.8
[M+K]+	237.00207	147.4
[M+H-H2O]+	181.03617	127.0
[M+HCOO]-	243.03711	157.4
[M+CH3COO]-	257.05276	183.7
[M+Na-2H]-	219.01358	137.1
[M]+	198.03836	140.8
[M]-	198.03946	140.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.