CID 30405

Brn 1602560

Structural Information

Molecular Formula
C14H9N3O6
SMILES
C1N(C(=O)C2=C(O1)C=CC(=C2)[N+](=O)[O-])C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O6/c18-14-12-7-11(17(21)22)5-6-13(12)23-8-15(14)9-1-3-10(4-2-9)16(19)20/h1-7H,8H2
InChIKey
NMRGMQIPAOLIDS-UHFFFAOYSA-N
Compound name
6-nitro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.04913 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05641 167.6
[M+Na]+ 338.03835 172.6
[M-H]- 314.04185 174.4
[M+NH4]+ 333.08295 177.5
[M+K]+ 354.01229 162.6
[M+H-H2O]+ 298.04639 167.0
[M+HCOO]- 360.04733 187.9
[M+CH3COO]- 374.06298 195.4
[M+Na-2H]- 336.02380 177.7
[M]+ 315.04858 164.3
[M]- 315.04968 164.3
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.