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 167.2
[M+Na]+ 314.14752 177.9
[M-H]- 290.15102 171.0
[M+NH4]+ 309.19212 181.3
[M+K]+ 330.12146 174.5
[M+H-H2O]+ 274.15556 158.1
[M+HCOO]- 336.15650 188.7
[M+CH3COO]- 350.17215 204.3
[M+Na-2H]- 312.13297 168.5
[M]+ 291.15775 174.4
[M]- 291.15885 174.4
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.