CID 18982

Benzenetrifuroxan

Structural Information

Molecular Formula

C₆N₆O₆

SMILES

C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]

InChI

InChI=1S/C6N6O6/c13-10-4-1(7-16-10)5-3(8-17-11(5)14)6-2(4)9-18-12(6)15

InChIKey

ROSQKRBIBODSRH-UHFFFAOYSA-N

Compound name

3,8,13-trioxido-4,9,14-trioxa-5,10,15-triaza-3,8,13-triazoniatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2,5,7,10,12-hexaene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 55
Patents: 251.98793 Da
Monoisotopic Mass: -0.7
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]+	252.995206	155.6
[M+Na]+	274.977148	167.5
[M-H]-	250.980654	157.1
[M+NH4]+	270.021753	164.8
[M+K]+	290.951088	154.6
[M+H-H2O]+	234.985190	161.0
[M+HCOO]-	296.986131	171.2
[M+CH3COO]-	311.001781	172.0
[M+Na-2H]-	272.962596	170.6
[M]+	251.98738142	157.1
[M]-	251.98847858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe