CID 7064004

6-amino-7-nitro-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C8H7N3O4
SMILES
C1C(=O)NC2=C(O1)C=C(C(=C2)N)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O4/c9-4-1-5-7(2-6(4)11(13)14)15-3-8(12)10-5/h1-2H,3,9H2,(H,10,12)
InChIKey
UKMPWBSPQZCXLA-UHFFFAOYSA-N
Compound name
6-amino-7-nitro-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.04366 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05094 138.0
[M+Na]+ 232.03288 145.3
[M-H]- 208.03638 140.4
[M+NH4]+ 227.07748 153.1
[M+K]+ 248.00682 139.4
[M+H-H2O]+ 192.04092 135.8
[M+HCOO]- 254.04186 158.2
[M+CH3COO]- 268.05751 178.8
[M+Na-2H]- 230.01833 147.3
[M]+ 209.04311 133.2
[M]- 209.04421 133.2
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.