CID 16227459

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

Structural Information

Molecular Formula
C11H14N4OS
SMILES
C1CCN(C1)C2=NNC(=S)N2CC3=CC=CO3
InChI
InChI=1S/C11H14N4OS/c17-11-13-12-10(14-5-1-2-6-14)15(11)8-9-4-3-7-16-9/h3-4,7H,1-2,5-6,8H2,(H,13,17)
InChIKey
UUNYWGLLTBMZJH-UHFFFAOYSA-N
Compound name
4-(furan-2-ylmethyl)-3-pyrrolidin-1-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08884 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09612 153.3
[M+Na]+ 273.07806 164.3
[M-H]- 249.08156 159.3
[M+NH4]+ 268.12266 169.5
[M+K]+ 289.05200 161.5
[M+H-H2O]+ 233.08610 146.2
[M+HCOO]- 295.08704 169.5
[M+CH3COO]- 309.10269 165.9
[M+Na-2H]- 271.06351 150.6
[M]+ 250.08829 155.1
[M]- 250.08939 155.1
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.