CID 611089

116850-51-2

Structural Information

Molecular Formula
C8H9N3S2
SMILES
CN1C(=NN=C1SC)C2=CC=CS2
InChI
InChI=1S/C8H9N3S2/c1-11-7(6-4-3-5-13-6)9-10-8(11)12-2/h3-5H,1-2H3
InChIKey
GKGGLWHLQWXTQX-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfanyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

211.02379 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03107 140.0
[M+Na]+ 234.01301 154.1
[M-H]- 210.01651 145.2
[M+NH4]+ 229.05761 160.5
[M+K]+ 249.98695 150.2
[M+H-H2O]+ 194.02105 134.1
[M+HCOO]- 256.02199 155.5
[M+CH3COO]- 270.03764 154.6
[M+Na-2H]- 231.99846 139.2
[M]+ 211.02324 146.1
[M]- 211.02434 146.1
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