CID 4992861

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

Structural Information

Molecular Formula
C13H15FN4S
SMILES
C1CCN(C1)CC2=NNC(=S)N2C3=CC=C(C=C3)F
InChI
InChI=1S/C13H15FN4S/c14-10-3-5-11(6-4-10)18-12(15-16-13(18)19)9-17-7-1-2-8-17/h3-6H,1-2,7-9H2,(H,16,19)
InChIKey
UAPLPNZCZVOQLO-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-3-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.10016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10744 160.9
[M+Na]+ 301.08938 171.0
[M-H]- 277.09288 163.9
[M+NH4]+ 296.13398 175.4
[M+K]+ 317.06332 164.7
[M+H-H2O]+ 261.09742 151.5
[M+HCOO]- 323.09836 173.6
[M+CH3COO]- 337.11401 171.6
[M+Na-2H]- 299.07483 157.5
[M]+ 278.09961 158.5
[M]- 278.10071 158.5
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.