CID 3065483

108132-90-7

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CCN1C(=NNC1=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C13H17N3O4/c1-5-16-12(14-15-13(16)17)8-6-9(18-2)11(20-4)10(7-8)19-3/h6-7H,5H2,1-4H3,(H,15,17)
InChIKey
BEMDHKBKWZBRST-UHFFFAOYSA-N
Compound name
4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.12192 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 164.0
[M+Na]+ 302.11114 176.7
[M+NH4]+ 297.15574 168.9
[M+K]+ 318.08508 173.7
[M-H]- 278.11464 164.1
[M+Na-2H]- 300.09659 168.7
[M]+ 279.12137 165.6
[M]- 279.12247 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.