CID 5383762

Nsc192620

Structural Information

Molecular Formula
C12H13N3O7
SMILES
C1CC2C3C(C(C(C1)C2=O)/C(=[N+](\O)/[O-])/C=C3[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O7/c16-12-5-2-1-3-6(12)10-8(14(19)20)4-7(13(17)18)9(5)11(10)15(21)22/h4-6,9-11H,1-3H2,(H,17,18)
InChIKey
ZAYMTRSHOFBWEG-UHFFFAOYSA-N
Compound name
N-hydroxy-5,12-dinitro-11-oxotricyclo[5.3.1.12,6]dodec-4-en-3-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08263 162.5
[M+Na]+ 334.06457 163.6
[M-H]- 310.06807 162.0
[M+NH4]+ 329.10917 174.9
[M+K]+ 350.03851 149.7
[M+H-H2O]+ 294.07261 169.3
[M+HCOO]- 356.07355 176.0
[M+CH3COO]- 370.08920 191.4
[M+Na-2H]- 332.05002 172.3
[M]+ 311.07480 153.4
[M]- 311.07590 153.4
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.