CID 5417824

Nsc663968

Structural Information

Molecular Formula
C8H5N3O5
SMILES
CC(=O)O/N=C\1/C=CC2=[N+](ON=C2C1=O)[O-]
InChI
InChI=1S/C8H5N3O5/c1-4(12)15-9-5-2-3-6-7(8(5)13)10-16-11(6)14/h2-3H,1H3/b9-5-
InChIKey
NFZSJXTYTCVSEP-UITAMQMPSA-N
Compound name
[(Z)-(1-oxido-4-oxo-2,1,3-benzoxadiazol-1-ium-5-ylidene)amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.02292 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.03020 141.9
[M+Na]+ 246.01214 151.5
[M-H]- 222.01564 145.4
[M+NH4]+ 241.05674 158.3
[M+K]+ 261.98608 146.7
[M+H-H2O]+ 206.02018 139.7
[M+HCOO]- 268.02112 164.4
[M+CH3COO]- 282.03677 179.4
[M+Na-2H]- 243.99759 151.0
[M]+ 223.02237 143.5
[M]- 223.02347 143.5
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

No patent data available for this compound.