CID 379418

Nsc663960

Structural Information

Molecular Formula
C8H12N2O4
SMILES
COC1(CCCC2=[N+](ON=C21)[O-])OC
InChI
InChI=1S/C8H12N2O4/c1-12-8(13-2)5-3-4-6-7(8)9-14-10(6)11/h3-5H2,1-2H3
InChIKey
FTCXPFRAZMKWRS-UHFFFAOYSA-N
Compound name
4,4-dimethoxy-1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

200.07971 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.086986 139.4
[M+Na]+ 223.068928 148.2
[M-H]- 199.072434 141.0
[M+NH4]+ 218.113533 158.5
[M+K]+ 239.042868 144.0
[M+H-H2O]+ 183.076970 138.1
[M+HCOO]- 245.077911 158.4
[M+CH3COO]- 259.093561 172.0
[M+Na-2H]- 221.054376 149.4
[M]+ 200.07916142 140.1
[M]- 200.08025858 140.1
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.