CID 368570

Nsc639664

Structural Information

Molecular Formula
C12H7N5O6
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H7N5O6/c18-15(19)8-6-9(16(20)21)11-12(17(22)23-14-11)10(8)13-7-4-2-1-3-5-7/h1-6,13H
InChIKey
FTZLKYLHWWSNGK-UHFFFAOYSA-N
Compound name
5,7-dinitro-3-oxido-N-phenyl-2,1,3-benzoxadiazol-3-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.03964 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04692 169.1
[M+Na]+ 340.02886 174.1
[M-H]- 316.03236 174.4
[M+NH4]+ 335.07346 177.4
[M+K]+ 356.00280 159.2
[M+H-H2O]+ 300.03690 172.3
[M+HCOO]- 362.03784 191.5
[M+CH3COO]- 376.05349 189.6
[M+Na-2H]- 338.01431 182.8
[M]+ 317.03909 165.4
[M]- 317.04019 165.4
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.