CID 77910

4231-68-9

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC=C(C=C1)N2C=NC(=O)N2
InChI
InChI=1S/C8H7N3O/c12-8-9-6-11(10-8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey
QCDMYEHBRNFUQG-UHFFFAOYSA-N
Compound name
2-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

100
Patents

161.05891 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.066186 130.3
[M+Na]+ 184.048128 140.3
[M-H]- 160.051634 132.3
[M+NH4]+ 179.092733 148.0
[M+K]+ 200.022068 136.6
[M+H-H2O]+ 144.056170 122.0
[M+HCOO]- 206.057111 152.4
[M+CH3COO]- 220.072761 143.7
[M+Na-2H]- 182.033576 137.7
[M]+ 161.05836142 128.8
[M]- 161.05945858 128.8
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