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]+ 280.129196 161.5
[M+Na]+ 302.111138 172.4
[M-H]- 278.114644 164.3
[M+NH4]+ 297.155743 175.3
[M+K]+ 318.085078 169.2
[M+H-H2O]+ 262.119180 153.0
[M+HCOO]- 324.120121 182.4
[M+CH3COO]- 338.135771 198.1
[M+Na-2H]- 300.096586 163.5
[M]+ 279.12137142 167.6
[M]- 279.12246858 167.6
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.