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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.