CID 3065484

108132-91-8

Structural Information

Molecular Formula
C11H11N3O3
SMILES
CCN1C(=NNC1=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C11H11N3O3/c1-2-14-10(12-13-11(14)15)7-3-4-8-9(5-7)17-6-16-8/h3-5H,2,6H2,1H3,(H,13,15)
InChIKey
MTTOIYLOOURSTB-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-4-ethyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08005 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.08733 148.7
[M+Na]+ 256.06927 161.6
[M+NH4]+ 251.11387 155.4
[M+K]+ 272.04321 161.0
[M-H]- 232.07277 152.1
[M+Na-2H]- 254.05472 152.7
[M]+ 233.07950 151.4
[M]- 233.08060 151.4
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.