CID 1801075

Idph-8032

Structural Information

Molecular Formula
C9H5N5O6
SMILES
C1C2=NNC(=O)N2C3=C(O1)C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H5N5O6/c15-9-11-10-7-3-20-8-5(12(7)9)1-4(13(16)17)2-6(8)14(18)19/h1-2H,3H2,(H,11,15)
InChIKey
CTBOHMYEWXRPAT-UHFFFAOYSA-N
Compound name
6,8-dinitro-2,4-dihydro-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.024 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03128 152.7
[M+Na]+ 302.01322 160.0
[M-H]- 278.01672 154.8
[M+NH4]+ 297.05782 163.9
[M+K]+ 317.98716 149.7
[M+H-H2O]+ 262.02126 153.5
[M+HCOO]- 324.02220 171.4
[M+CH3COO]- 338.03785 184.9
[M+Na-2H]- 299.99867 165.5
[M]+ 279.02345 149.8
[M]- 279.02455 149.8
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

No patent data available for this compound.