CID 202171

3-(4-carboxyphenyl)sydnone

Structural Information

Molecular Formula
C9H7N2O4
SMILES
C1=CC(=CC=C1C(=O)O)[N+]2=CC(=O)ON2
InChI
InChI=1S/C9H6N2O4/c12-8-5-11(10-15-8)7-3-1-6(2-4-7)9(13)14/h1-5H,(H-,10,12,13,14)/p+1
InChIKey
HLNFBKDFNKWLSO-UHFFFAOYSA-O
Compound name
4-(5-oxo-2H-oxadiazol-3-ium-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

207.04059 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04787 140.2
[M+Na]+ 230.02981 149.7
[M-H]- 206.03331 143.7
[M+NH4]+ 225.07441 155.0
[M+K]+ 246.00375 142.0
[M+H-H2O]+ 190.03785 135.7
[M+HCOO]- 252.03879 160.4
[M+CH3COO]- 266.05444 170.0
[M+Na-2H]- 228.01526 148.2
[M]+ 207.04004 139.3
[M]- 207.04114 139.3
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