CID 14947440

5-benzyl-2,3-dihydro-1,3,4-oxadiazol-2-one

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)O2
InChI
InChI=1S/C9H8N2O2/c12-9-11-10-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey
QSEALXFPOAYSEI-UHFFFAOYSA-N
Compound name
5-benzyl-3H-1,3,4-oxadiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

176.05858 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.06586 133.1
[M+Na]+ 199.04780 142.7
[M-H]- 175.05130 137.0
[M+NH4]+ 194.09240 150.3
[M+K]+ 215.02174 140.4
[M+H-H2O]+ 159.05584 125.6
[M+HCOO]- 221.05678 155.5
[M+CH3COO]- 235.07243 146.9
[M+Na-2H]- 197.03325 140.8
[M]+ 176.05803 133.5
[M]- 176.05913 133.5
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