CID 49768242

6-nitro-3-(3-nitrophenyl)-1,3-benzoxazine-2,4-dione

Structural Information

Molecular Formula
C14H7N3O7
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])N2C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C14H7N3O7/c18-13-11-7-10(17(22)23)4-5-12(11)24-14(19)15(13)8-2-1-3-9(6-8)16(20)21/h1-7H
InChIKey
RYECTPIWUPLJGP-UHFFFAOYSA-N
Compound name
6-nitro-3-(3-nitrophenyl)-1,3-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0284 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03568 169.1
[M+Na]+ 352.01762 176.6
[M-H]- 328.02112 177.0
[M+NH4]+ 347.06222 178.6
[M+K]+ 367.99156 166.4
[M+H-H2O]+ 312.02566 168.2
[M+HCOO]- 374.02660 192.2
[M+CH3COO]- 388.04225 197.2
[M+Na-2H]- 350.00307 180.5
[M]+ 329.02785 169.3
[M]- 329.02895 169.3
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

No patent data available for this compound.