CID 2763830

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

Structural Information

Molecular Formula
C8H6N2O4
SMILES
C1C(=O)NC2=C(O1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O4/c11-8-4-14-7-3-5(10(12)13)1-2-6(7)9-8/h1-3H,4H2,(H,9,11)
InChIKey
YVGHCFMAEHXPBH-UHFFFAOYSA-N
Compound name
7-nitro-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

234
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

literature stripe

Patent stripe

patents stripe