CID 352208

2-phenyl-1,3,4-oxadiazol-2-in-5-one

Structural Information

Molecular Formula
C8H6N2O2
SMILES
C1=CC=C(C=C1)C2=NNC(=O)O2
InChI
InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
InChIKey
RFJQGIYJJLWZJP-UHFFFAOYSA-N
Compound name
5-phenyl-3H-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

154
Patents

162.04292 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.050196 128.5
[M+Na]+ 185.032138 138.5
[M-H]- 161.035644 132.5
[M+NH4]+ 180.076743 146.2
[M+K]+ 201.006078 136.5
[M+H-H2O]+ 145.040180 121.2
[M+HCOO]- 207.041121 151.2
[M+CH3COO]- 221.056771 142.7
[M+Na-2H]- 183.017586 136.7
[M]+ 162.04237142 128.5
[M]- 162.04346858 128.5
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