CID 15604988

918538-04-2

Structural Information

Molecular Formula

C₆H₅N₃O₂

SMILES

C1=CN2C(=C1)C(=O)NC(=O)N2

InChI

InChI=1S/C6H5N3O2/c10-5-4-2-1-3-9(4)8-6(11)7-5/h1-3H,(H2,7,8,10,11)

InChIKey

AQTRWCPNROUMPO-UHFFFAOYSA-N

Compound name

1H-pyrrolo[2,1-f][1,2,4]triazine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 58
Patents: 151.03818 Da
Monoisotopic Mass: 0.0
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]+	152.04546	126.1
[M+Na]+	174.02740	139.6
[M+NH4]+	169.07200	132.9
[M+K]+	190.00134	136.4
[M-H]-	150.03090	125.0
[M+Na-2H]-	172.01285	131.8
[M]+	151.03763	127.4
[M]-	151.03873	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe