CID 252507

5,6-dinitro-3h-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C7H3N3O6
SMILES
C1=C2C(=CC(=C1[N+](=O)[O-])[N+](=O)[O-])OC(=O)N2
InChI
InChI=1S/C7H3N3O6/c11-7-8-3-1-4(9(12)13)5(10(14)15)2-6(3)16-7/h1-2H,(H,8,11)
InChIKey
ZEKIPJPTYRBHPF-UHFFFAOYSA-N
Compound name
5,6-dinitro-3H-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.00218 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.00946 140.1
[M+Na]+ 247.99140 148.9
[M-H]- 223.99490 144.1
[M+NH4]+ 243.03600 155.5
[M+K]+ 263.96534 139.4
[M+H-H2O]+ 207.99944 142.8
[M+HCOO]- 270.00038 165.2
[M+CH3COO]- 284.01603 173.3
[M+Na-2H]- 245.97685 152.5
[M]+ 225.00163 139.4
[M]- 225.00273 139.4
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.