CID 379408

Nsc663950

Structural Information

Molecular Formula
C6H6N4O5
SMILES
C1CC2=NON=C2C(C1)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H6N4O5/c11-9(12)6(10(13)14)3-1-2-4-5(6)8-15-7-4/h1-3H2
InChIKey
CMWAVDQYGJPEML-UHFFFAOYSA-N
Compound name
4,4-dinitro-6,7-dihydro-5H-2,1,3-benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.03381 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04109 139.4
[M+Na]+ 237.02303 145.4
[M-H]- 213.02653 142.1
[M+NH4]+ 232.06763 155.9
[M+K]+ 252.99697 137.9
[M+H-H2O]+ 197.03107 141.7
[M+HCOO]- 259.03201 160.6
[M+CH3COO]- 273.04766 173.1
[M+Na-2H]- 235.00848 152.6
[M]+ 214.03326 135.5
[M]- 214.03436 135.5
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.