CID 29049

Benzofurazan, 5-methyl-4-nitro-, 1-oxide

Structural Information

Molecular Formula
C7H5N3O4
SMILES
CC1=C(C2=NO[N+](=C2C=C1)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O4/c1-4-2-3-5-6(7(4)9(11)12)8-14-10(5)13/h2-3H,1H3
InChIKey
MLRLTZCELJILGQ-UHFFFAOYSA-N
Compound name
5-methyl-4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

195.028 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.03528 137.7
[M+Na]+ 218.01722 147.9
[M-H]- 194.02072 140.6
[M+NH4]+ 213.06182 154.0
[M+K]+ 233.99116 138.2
[M+H-H2O]+ 178.02526 140.2
[M+HCOO]- 240.02620 161.0
[M+CH3COO]- 254.04185 169.0
[M+Na-2H]- 216.00267 150.3
[M]+ 195.02745 137.7
[M]- 195.02855 137.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.