CID 23358687

5-phenyl-1,3,4-oxadiazole-2-carboxylic acid

Structural Information

Molecular Formula
C9H6N2O3
SMILES
C1=CC=C(C=C1)C2=NN=C(O2)C(=O)O
InChI
InChI=1S/C9H6N2O3/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey
HCTMDIVCEAEJOQ-UHFFFAOYSA-N
Compound name
5-phenyl-1,3,4-oxadiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

190.03784 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04512 136.0
[M+Na]+ 213.02706 145.1
[M-H]- 189.03056 140.0
[M+NH4]+ 208.07166 152.3
[M+K]+ 229.00100 143.9
[M+H-H2O]+ 173.03510 128.4
[M+HCOO]- 235.03604 157.6
[M+CH3COO]- 249.05169 177.0
[M+Na-2H]- 211.01251 142.5
[M]+ 190.03729 137.2
[M]- 190.03839 137.2
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