CID 477686

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

Structural Information

Molecular Formula
C12H16N4O
SMILES
CCCN1C(=O)N(C(=N1)C2=CC=CC=C2)NC
InChI
InChI=1S/C12H16N4O/c1-3-9-15-12(17)16(13-2)11(14-15)10-7-5-4-6-8-10/h4-8,13H,3,9H2,1-2H3
InChIKey
YEPZHPURZNCADW-UHFFFAOYSA-N
Compound name
4-(methylamino)-5-phenyl-2-propyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.13242 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.13970 152.0
[M+Na]+ 255.12164 161.6
[M-H]- 231.12514 155.5
[M+NH4]+ 250.16624 167.8
[M+K]+ 271.09558 157.7
[M+H-H2O]+ 215.12968 142.8
[M+HCOO]- 277.13062 175.3
[M+CH3COO]- 291.14627 193.7
[M+Na-2H]- 253.10709 156.8
[M]+ 232.13187 153.9
[M]- 232.13297 153.9
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

No patent data available for this compound.