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

literature stripe

Patent stripe

patents stripe