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]+ 233.139696 152.0
[M+Na]+ 255.121638 161.6
[M-H]- 231.125144 155.5
[M+NH4]+ 250.166243 167.8
[M+K]+ 271.095578 157.7
[M+H-H2O]+ 215.129680 142.8
[M+HCOO]- 277.130621 175.3
[M+CH3COO]- 291.146271 193.7
[M+Na-2H]- 253.107086 156.8
[M]+ 232.13187142 153.9
[M]- 232.13296858 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.