CID 10774165

5-nitro-3,4-dihydro-2h-1,4-benzoxazin-3-one

Structural Information

Molecular Formula
C8H6N2O4
SMILES
C1C(=O)NC2=C(C=CC=C2O1)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O4/c11-7-4-14-6-3-1-2-5(10(12)13)8(6)9-7/h1-3H,4H2,(H,9,11)
InChIKey
MJMKRYIJNBIITM-UHFFFAOYSA-N
Compound name
5-nitro-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

194.03276 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 134.2
[M+Na]+ 217.02198 141.6
[M-H]- 193.02548 136.9
[M+NH4]+ 212.06658 150.4
[M+K]+ 232.99592 136.2
[M+H-H2O]+ 177.03002 132.3
[M+HCOO]- 239.03096 154.2
[M+CH3COO]- 253.04661 173.3
[M+Na-2H]- 215.00743 144.8
[M]+ 194.03221 130.8
[M]- 194.03331 130.8
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

patents stripe