CID 112849

2h-1,3,4-oxadiazin-2-one, 3,6-dihydro-5-phenyl-

Structural Information

Molecular Formula
C9H8N2O2
SMILES
C1C(=NNC(=O)O1)C2=CC=CC=C2
InChI
InChI=1S/C9H8N2O2/c12-9-11-10-8(6-13-9)7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12)
InChIKey
RUWHMZIBEYGMPG-UHFFFAOYSA-N
Compound name
5-phenyl-3,6-dihydro-1,3,4-oxadiazin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

515
Patents

176.05858 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.065856 135.3
[M+Na]+ 199.047798 142.9
[M-H]- 175.051304 138.4
[M+NH4]+ 194.092403 150.3
[M+K]+ 215.021738 140.8
[M+H-H2O]+ 159.055840 127.2
[M+HCOO]- 221.056781 154.0
[M+CH3COO]- 235.072431 147.7
[M+Na-2H]- 197.033246 143.6
[M]+ 176.05803142 132.1
[M]- 176.05912858 132.1
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

patents stripe