CID 659796

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

Structural Information

Molecular Formula
C6H6N4OS
SMILES
C1=COC(=C1)C2=NNC(=S)N2N
InChI
InChI=1S/C6H6N4OS/c7-10-5(8-9-6(10)12)4-2-1-3-11-4/h1-3H,7H2,(H,9,12)
InChIKey
XLYBWYJEEHPZMQ-UHFFFAOYSA-N
Compound name
4-amino-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

11
Patents

182.02623 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.03351 133.3
[M+Na]+ 205.01545 146.2
[M-H]- 181.01895 137.3
[M+NH4]+ 200.06005 151.6
[M+K]+ 220.98939 143.0
[M+H-H2O]+ 165.02349 126.8
[M+HCOO]- 227.02443 153.1
[M+CH3COO]- 241.04008 147.7
[M+Na-2H]- 203.00090 135.8
[M]+ 182.02568 135.2
[M]- 182.02678 135.2
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