CID 135459373

6-nitro-3,4-dihydro-1,2,3-benzotriazin-4-one

Structural Information

Molecular Formula
C7H4N4O3
SMILES
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NN=N2
InChI
InChI=1S/C7H4N4O3/c12-7-5-3-4(11(13)14)1-2-6(5)8-10-9-7/h1-3H,(H,8,9,12)
InChIKey
HFYBDBPOKYEMJB-UHFFFAOYSA-N
Compound name
6-nitro-3H-1,2,3-benzotriazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

192.02834 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03562 133.1
[M+Na]+ 215.01756 142.8
[M-H]- 191.02106 133.3
[M+NH4]+ 210.06216 148.1
[M+K]+ 230.99150 135.3
[M+H-H2O]+ 175.02560 129.8
[M+HCOO]- 237.02654 154.2
[M+CH3COO]- 251.04219 173.2
[M+Na-2H]- 213.00301 145.6
[M]+ 192.02779 130.9
[M]- 192.02889 130.9
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