CID 963093

4-methyl-5-(2-thienylmethyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C8H9N3S2
SMILES
CN1C(=NNC1=S)CC2=CC=CS2
InChI
InChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12)
InChIKey
YETVNCCVPUJBQA-UHFFFAOYSA-N
Compound name
4-methyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

211.02379 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.03107 140.6
[M+Na]+ 234.01301 154.4
[M-H]- 210.01651 144.3
[M+NH4]+ 229.05761 160.3
[M+K]+ 249.98695 148.9
[M+H-H2O]+ 194.02105 134.9
[M+HCOO]- 256.02199 154.7
[M+CH3COO]- 270.03764 154.4
[M+Na-2H]- 231.99846 139.3
[M]+ 211.02324 144.2
[M]- 211.02434 144.2
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

patents stripe