CID 135418577

3-phenyl-1,2,4-oxadiazol-5-ol

Structural Information

Molecular Formula
C8H6N2O2
SMILES
C1=CC=C(C=C1)C2=NOC(=O)N2
InChI
InChI=1S/C8H6N2O2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)
InChIKey
LMBDRBXGTCUBIH-UHFFFAOYSA-N
Compound name
3-phenyl-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

188
Patents

162.04292 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.05020 128.5
[M+Na]+ 185.03214 138.5
[M-H]- 161.03564 132.5
[M+NH4]+ 180.07674 146.2
[M+K]+ 201.00608 136.5
[M+H-H2O]+ 145.04018 121.2
[M+HCOO]- 207.04112 151.2
[M+CH3COO]- 221.05677 142.7
[M+Na-2H]- 183.01759 136.7
[M]+ 162.04237 128.5
[M]- 162.04347 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