CID 115024390

1894904-12-1

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1=CC(=CC=C1C2=NNC(=O)O2)C(=O)O
InChI
InChI=1S/C9H6N2O4/c12-8(13)6-3-1-5(2-4-6)7-10-11-9(14)15-7/h1-4H,(H,11,14)(H,12,13)
InChIKey
QTSDRMFLRKPBLV-UHFFFAOYSA-N
Compound name
4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.03276 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 138.9
[M+Na]+ 229.021978 148.6
[M-H]- 205.025484 142.0
[M+NH4]+ 224.066583 154.0
[M+K]+ 244.995918 146.4
[M+H-H2O]+ 189.030020 131.7
[M+HCOO]- 251.030961 159.3
[M+CH3COO]- 265.046611 177.3
[M+Na-2H]- 227.007426 144.2
[M]+ 206.03221142 139.3
[M]- 206.03330858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.