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]+ 251.096116 153.3
[M+Na]+ 273.078058 164.3
[M-H]- 249.081564 159.3
[M+NH4]+ 268.122663 169.5
[M+K]+ 289.051998 161.5
[M+H-H2O]+ 233.086100 146.2
[M+HCOO]- 295.087041 169.5
[M+CH3COO]- 309.102691 165.9
[M+Na-2H]- 271.063506 150.6
[M]+ 250.08829142 155.1
[M]- 250.08938858 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.