CID 477638

4-(2,5-dimethylpyrrol-1-yl)-3-(p-tolyl)-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C15H16N4O
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2N3C(=CC=C3C)C
InChI
InChI=1S/C15H16N4O/c1-10-4-8-13(9-5-10)14-16-17-15(20)19(14)18-11(2)6-7-12(18)3/h4-9H,1-3H3,(H,17,20)
InChIKey
DZZLKKQYYNRIDZ-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylpyrrol-1-yl)-3-(4-methylphenyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.13242 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13970 160.8
[M+Na]+ 291.12164 173.4
[M-H]- 267.12514 166.4
[M+NH4]+ 286.16624 175.4
[M+K]+ 307.09558 167.3
[M+H-H2O]+ 251.12968 151.6
[M+HCOO]- 313.13062 182.7
[M+CH3COO]- 327.14627 173.5
[M+Na-2H]- 289.10709 161.6
[M]+ 268.13187 163.7
[M]- 268.13297 163.7
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.