CID 477639

2-methyl-4-(methylamino)-5-phenyl-1,2,4-triazol-3-one

Structural Information

Molecular Formula
C10H12N4O
SMILES
CNN1C(=NN(C1=O)C)C2=CC=CC=C2
InChI
InChI=1S/C10H12N4O/c1-11-14-9(12-13(2)10(14)15)8-6-4-3-5-7-8/h3-7,11H,1-2H3
InChIKey
BGPOWWHAYMXIEH-UHFFFAOYSA-N
Compound name
2-methyl-4-(methylamino)-5-phenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

204.1011 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.10838 143.0
[M+Na]+ 227.09032 153.5
[M-H]- 203.09382 146.9
[M+NH4]+ 222.13492 160.0
[M+K]+ 243.06426 150.0
[M+H-H2O]+ 187.09836 134.3
[M+HCOO]- 249.09930 167.0
[M+CH3COO]- 263.11495 187.7
[M+Na-2H]- 225.07577 148.8
[M]+ 204.10055 144.2
[M]- 204.10165 144.2
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.