CID 384815

Nsc675265

Structural Information

Molecular Formula
C13H9N3O5
SMILES
C1C2=CC=CC=C2OC3=CC(=CC(=C3N1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H9N3O5/c17-15(18)9-5-10(16(19)20)13-12(6-9)21-11-4-2-1-3-8(11)7-14-13/h1-6,14H,7H2
InChIKey
PFJKYFUZPDUUBN-UHFFFAOYSA-N
Compound name
2,4-dinitro-5,6-dihydrobenzo[b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.05423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06151 162.3
[M+Na]+ 310.04345 166.8
[M-H]- 286.04695 167.1
[M+NH4]+ 305.08805 173.5
[M+K]+ 326.01739 161.4
[M+H-H2O]+ 270.05149 163.5
[M+HCOO]- 332.05243 180.8
[M+CH3COO]- 346.06808 190.1
[M+Na-2H]- 308.02890 173.5
[M]+ 287.05368 156.2
[M]- 287.05478 156.2
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.