CID 721926

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

Structural Information

Molecular Formula
C7H7N3S2
SMILES
CN1C(=NNC1=S)C2=CC=CS2
InChI
InChI=1S/C7H7N3S2/c1-10-6(8-9-7(10)11)5-3-2-4-12-5/h2-4H,1H3,(H,9,11)
InChIKey
GTZYOWSGQWQEEJ-UHFFFAOYSA-N
Compound name
4-methyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

101
Patents

197.00813 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.015406 136.4
[M+Na]+ 219.997348 150.8
[M-H]- 196.000854 140.3
[M+NH4]+ 215.041953 156.7
[M+K]+ 235.971288 145.5
[M+H-H2O]+ 180.005390 131.0
[M+HCOO]- 242.006331 150.9
[M+CH3COO]- 256.021981 150.7
[M+Na-2H]- 217.982796 135.6
[M]+ 197.00758142 139.7
[M]- 197.00867858 139.7
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