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]+ 201.08699 139.4
[M+Na]+ 223.06893 148.2
[M-H]- 199.07243 141.0
[M+NH4]+ 218.11353 158.5
[M+K]+ 239.04287 144.0
[M+H-H2O]+ 183.07697 138.1
[M+HCOO]- 245.07791 158.4
[M+CH3COO]- 259.09356 172.0
[M+Na-2H]- 221.05438 149.4
[M]+ 200.07916 140.1
[M]- 200.08026 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.