CID 3088001

116850-55-6

Structural Information

Molecular Formula
C8H9N3OS2
SMILES
CN1C(=NN=C1S(=O)C)C2=CC=CS2
InChI
InChI=1S/C8H9N3OS2/c1-11-7(6-4-3-5-13-6)9-10-8(11)14(2)12/h3-5H,1-2H3
InChIKey
DNRLTSGCWKCYLZ-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfinyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

227.0187 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02598 144.6
[M+Na]+ 250.00792 158.2
[M-H]- 226.01142 149.9
[M+NH4]+ 245.05252 164.2
[M+K]+ 265.98186 154.6
[M+H-H2O]+ 210.01596 138.7
[M+HCOO]- 272.01690 159.3
[M+CH3COO]- 286.03255 158.8
[M+Na-2H]- 247.99337 143.0
[M]+ 227.01815 150.8
[M]- 227.01925 150.8
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.