CID 335281

6086-24-4

Structural Information

Molecular Formula
C7H4N2O4
SMILES
C1=CC2=[N+](ON=C2C=C1C(=O)O)[O-]
InChI
InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11)
InChIKey
AXRCJZJVVZUOHN-UHFFFAOYSA-N
Compound name
1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

93
Patents

180.0171 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.02438 130.1
[M+Na]+ 203.00632 140.9
[M-H]- 179.00982 131.4
[M+NH4]+ 198.05092 147.4
[M+K]+ 218.98026 135.0
[M+H-H2O]+ 163.01436 128.7
[M+HCOO]- 225.01530 151.4
[M+CH3COO]- 239.03095 165.6
[M+Na-2H]- 200.99177 140.7
[M]+ 180.01655 131.2
[M]- 180.01765 131.2
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