CID 135538597

118946-49-9

Structural Information

Molecular Formula
C14H11N3O
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C14H11N3O/c18-14-15-13(11-7-3-1-4-8-11)16-17(14)12-9-5-2-6-10-12/h1-10H,(H,15,16,18)
InChIKey
QULVOSFFSAYNEF-UHFFFAOYSA-N
Compound name
2,5-diphenyl-4H-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

237.09021 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.09749 151.5
[M+Na]+ 260.07943 161.1
[M-H]- 236.08293 156.6
[M+NH4]+ 255.12403 165.8
[M+K]+ 276.05337 155.0
[M+H-H2O]+ 220.08747 141.7
[M+HCOO]- 282.08841 172.8
[M+CH3COO]- 296.10406 163.6
[M+Na-2H]- 258.06488 157.2
[M]+ 237.08966 149.9
[M]- 237.09076 149.9
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