CID 736990

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

Structural Information

Molecular Formula
C6H6N4S2
SMILES
C1=CSC(=C1)C2=NNC(=S)N2N
InChI
InChI=1S/C6H6N4S2/c7-10-5(8-9-6(10)11)4-2-1-3-12-4/h1-3H,7H2,(H,9,11)
InChIKey
KLQXTJFVYRRYOC-UHFFFAOYSA-N
Compound name
4-amino-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

198.00339 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01067 135.7
[M+Na]+ 220.99261 149.4
[M-H]- 196.99611 139.0
[M+NH4]+ 216.03721 155.2
[M+K]+ 236.96655 143.6
[M+H-H2O]+ 181.00065 129.9
[M+HCOO]- 243.00159 150.6
[M+CH3COO]- 257.01724 149.5
[M+Na-2H]- 218.97806 135.4
[M]+ 198.00284 136.9
[M]- 198.00394 136.9
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