CID 354843

Nsc607531

Structural Information

Molecular Formula
C13H12N4O8
SMILES
C1CC(C2=C(C(C1)O[N+](=O)[O-])[N+](=O)C3=CC=CC=C3N2[O-])O[N+](=O)[O-]
InChI
InChI=1S/C13H12N4O8/c18-14-8-4-1-2-5-9(8)15(19)13-11(25-17(22)23)7-3-6-10(12(13)14)24-16(20)21/h1-2,4-5,10-11H,3,6-7H2
InChIKey
VNBOEPICNCWUHT-UHFFFAOYSA-N
Compound name
(6-nitrooxy-11-oxido-5-oxo-7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoxalin-5-ium-10-yl) nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.06552 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07280 183.6
[M+Na]+ 375.05474 186.7
[M-H]- 351.05824 186.5
[M+NH4]+ 370.09934 191.1
[M+K]+ 391.02868 177.8
[M+H-H2O]+ 335.06278 186.5
[M+HCOO]- 397.06372 199.5
[M+CH3COO]- 411.07937 195.7
[M+Na-2H]- 373.04019 194.3
[M]+ 352.06497 177.0
[M]- 352.06607 177.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.