CID 135418902

3-phenyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2
InChI
InChI=1S/C8H7N3O/c12-8-9-7(10-11-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,11,12)
InChIKey
FFSXNTGAFSVILG-UHFFFAOYSA-N
Compound name
3-phenyl-1,4-dihydro-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

131
Patents

161.05891 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 131.0
[M+Na]+ 184.04813 140.6
[M-H]- 160.05163 131.6
[M+NH4]+ 179.09273 147.9
[M+K]+ 200.02207 135.9
[M+H-H2O]+ 144.05617 123.0
[M+HCOO]- 206.05711 151.6
[M+CH3COO]- 220.07276 143.7
[M+Na-2H]- 182.03358 137.9
[M]+ 161.05836 127.7
[M]- 161.05946 127.7
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