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

1212
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

literature stripe

Patent stripe

patents stripe