CID 77913

4-phenyl-1,2,4-triazoline-3,5-dione

Structural Information

Molecular Formula
C8H5N3O2
SMILES
C1=CC=C(C=C1)N2C(=O)N=NC2=O
InChI
InChI=1S/C8H5N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H
InChIKey
ISULLEUFOQSBGY-UHFFFAOYSA-N
Compound name
4-phenyl-1,2,4-triazole-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

1302
Patents

175.03818 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.04546 132.9
[M+Na]+ 198.02740 143.4
[M-H]- 174.03090 136.3
[M+NH4]+ 193.07200 150.7
[M+K]+ 214.00134 140.8
[M+H-H2O]+ 158.03544 124.5
[M+HCOO]- 220.03638 155.5
[M+CH3COO]- 234.05203 177.1
[M+Na-2H]- 196.01285 139.0
[M]+ 175.03763 133.0
[M]- 175.03873 133.0
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

No patent data available for this compound.