CID 358003

Nsc617683

Structural Information

Molecular Formula

C₆H₄N₂O₄

SMILES

C1C(=O)N2C(=O)CC(=O)N2C1=O

InChI

InChI=1S/C6H4N2O4/c9-3-1-4(10)8-6(12)2-5(11)7(3)8/h1-2H2

InChIKey

GZNCIJMYYSBWIX-UHFFFAOYSA-N

Compound name

pyrazolo[1,2-a]pyrazole-1,3,5,7-tetrone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 168.0171 Da
Monoisotopic Mass: -1.2
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]+	169.02438	128.9
[M+Na]+	191.00632	140.1
[M-H]-	167.00982	131.7
[M+NH4]+	186.05092	151.5
[M+K]+	206.98026	138.8
[M+H-H2O]+	151.01436	123.9
[M+HCOO]-	213.01530	150.3
[M+CH3COO]-	227.03095	176.3
[M+Na-2H]-	188.99177	131.3
[M]+	168.01655	129.3
[M]-	168.01765	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe