CID 477644

2-ethyl-4-methylamino-5-p-tolyl-2,4-dihydro-[1,2,4]triazol-3-one

Structural Information

Molecular Formula
C12H16N4O
SMILES
CCN1C(=O)N(C(=N1)C2=CC=C(C=C2)C)NC
InChI
InChI=1S/C12H16N4O/c1-4-15-12(17)16(13-3)11(14-15)10-7-5-9(2)6-8-10/h5-8,13H,4H2,1-3H3
InChIKey
DULVONRMFOFBLU-UHFFFAOYSA-N
Compound name
2-ethyl-4-(methylamino)-5-(4-methylphenyl)-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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.139696 152.3
[M+Na]+ 255.121638 162.9
[M-H]- 231.125144 156.3
[M+NH4]+ 250.166243 168.5
[M+K]+ 271.095578 158.9
[M+H-H2O]+ 215.129680 143.5
[M+HCOO]- 277.130621 175.6
[M+CH3COO]- 291.146271 194.9
[M+Na-2H]- 253.107086 156.3
[M]+ 232.13187142 154.7
[M]- 232.13296858 154.7
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.