CID 548515

5-methoxybenzofurazan 3-oxide

Structural Information

Molecular Formula
C7H6N2O3
SMILES
COC1=CC2=[N+](ON=C2C=C1)[O-]
InChI
InChI=1S/C7H6N2O3/c1-11-5-2-3-6-7(4-5)9(10)12-8-6/h2-4H,1H3
InChIKey
XCWFKHHSXPIDHN-UHFFFAOYSA-N
Compound name
5-methoxy-3-oxido-2,1,3-benzoxadiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

166.03784 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.045116 127.9
[M+Na]+ 189.027058 139.5
[M-H]- 165.030564 130.5
[M+NH4]+ 184.071663 146.8
[M+K]+ 205.000998 134.1
[M+H-H2O]+ 149.035100 126.4
[M+HCOO]- 211.036041 151.4
[M+CH3COO]- 225.051691 166.5
[M+Na-2H]- 187.012506 139.9
[M]+ 166.03729142 130.8
[M]- 166.03838858 130.8
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

patents stripe