CID 472819

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

Structural Information

Molecular Formula
C13H18N4O
SMILES
CCCCN1C(=O)N(C(=N1)C2=CC=CC=C2)NC
InChI
InChI=1S/C13H18N4O/c1-3-4-10-16-13(18)17(14-2)12(15-16)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3
InChIKey
SBJJITAYWHFNFS-UHFFFAOYSA-N
Compound name
2-butyl-4-(methylamino)-5-phenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.14806 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.15534 156.5
[M+Na]+ 269.13728 165.6
[M-H]- 245.14078 159.8
[M+NH4]+ 264.18188 171.7
[M+K]+ 285.11122 161.4
[M+H-H2O]+ 229.14532 147.1
[M+HCOO]- 291.14626 179.4
[M+CH3COO]- 305.16191 196.7
[M+Na-2H]- 267.12273 160.7
[M]+ 246.14751 158.7
[M]- 246.14861 158.7
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

No patent data available for this compound.