CID 3066613

110623-40-0

Structural Information

Molecular Formula
C11H11N3O2S
SMILES
CN1C(=NN(C1=S)C)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C11H11N3O2S/c1-13-10(12-14(2)11(13)17)7-3-4-8-9(5-7)16-6-15-8/h3-5H,6H2,1-2H3
InChIKey
VWCOOYWSPUKLGH-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-2,4-dimethyl-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.0572 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06448 153.1
[M+Na]+ 272.04642 166.5
[M-H]- 248.04992 160.0
[M+NH4]+ 267.09102 170.0
[M+K]+ 288.02036 164.7
[M+H-H2O]+ 232.05446 147.4
[M+HCOO]- 294.05540 168.9
[M+CH3COO]- 308.07105 167.1
[M+Na-2H]- 270.03187 153.8
[M]+ 249.05665 159.2
[M]- 249.05775 159.2
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.