CID 379419

Nsc663961

Structural Information

Molecular Formula
C8H12N2O5
SMILES
COC1(C(CCC2=[N+](ON=C21)[O-])O)OC
InChI
InChI=1S/C8H12N2O5/c1-13-8(14-2)6(11)4-3-5-7(8)9-15-10(5)12/h6,11H,3-4H2,1-2H3
InChIKey
YCKQVGQMORSQNB-UHFFFAOYSA-N
Compound name
4,4-dimethoxy-1-oxido-6,7-dihydro-5H-2,1,3-benzoxadiazol-1-ium-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

216.07462 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08190 142.1
[M+Na]+ 239.06384 151.1
[M-H]- 215.06734 142.6
[M+NH4]+ 234.10844 160.0
[M+K]+ 255.03778 146.4
[M+H-H2O]+ 199.07188 141.2
[M+HCOO]- 261.07282 159.7
[M+CH3COO]- 275.08847 172.6
[M+Na-2H]- 237.04929 151.4
[M]+ 216.07407 142.8
[M]- 216.07517 142.8
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

patents stripe