CID 3088279

Brn 4198003

Structural Information

Molecular Formula
C15H21N3O3
SMILES
CCCCOC1=C(C=CC(=C1)C2=NN(C(=O)N2C)C)OC
InChI
InChI=1S/C15H21N3O3/c1-5-6-9-21-13-10-11(7-8-12(13)20-4)14-16-18(3)15(19)17(14)2/h7-8,10H,5-6,9H2,1-4H3
InChIKey
VYYKTEDPJVSKLQ-UHFFFAOYSA-N
Compound name
5-(3-butoxy-4-methoxyphenyl)-2,4-dimethyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.1583 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.16558 169.1
[M+Na]+ 314.14752 182.5
[M+NH4]+ 309.19212 174.7
[M+K]+ 330.12146 178.2
[M-H]- 290.15102 170.2
[M+Na-2H]- 312.13297 174.5
[M]+ 291.15775 171.2
[M]- 291.15885 171.2
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.