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
4
Annotation Hits

0
References

44
Patents

251.98793 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.99521 155.6
[M+Na]+ 274.97715 167.5
[M-H]- 250.98065 157.1
[M+NH4]+ 270.02175 164.8
[M+K]+ 290.95109 154.6
[M+H-H2O]+ 234.98519 161.0
[M+HCOO]- 296.98613 171.2
[M+CH3COO]- 311.00178 172.0
[M+Na-2H]- 272.96260 170.6
[M]+ 251.98738 157.1
[M]- 251.98848 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe