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 155.2
[M+Na]+ 302.01322 168.1
[M+NH4]+ 297.05782 160.4
[M+K]+ 317.98716 171.6
[M-H]- 278.01672 157.9
[M+Na-2H]- 299.99867 157.0
[M]+ 279.02345 157.2
[M]- 279.02455 157.2
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.