CID 58078897

1-[2-[5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]acetyl]-4-piperidinecarbothioamide

Structural Information

Molecular Formula
C13H17F3N4OS
SMILES
CC1=CC(=NN1CC(=O)N2CCC(CC2)C(=S)N)C(F)(F)F
InChI
InChI=1S/C13H17F3N4OS/c1-8-6-10(13(14,15)16)18-20(8)7-11(21)19-4-2-9(3-5-19)12(17)22/h6,9H,2-5,7H2,1H3,(H2,17,22)
InChIKey
BMWKXOOJBWCONP-UHFFFAOYSA-N
Compound name
1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

334.1075 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11478 173.9
[M+Na]+ 357.09672 180.6
[M-H]- 333.10022 172.2
[M+NH4]+ 352.14132 185.5
[M+K]+ 373.07066 175.7
[M+H-H2O]+ 317.10476 163.5
[M+HCOO]- 379.10570 180.4
[M+CH3COO]- 393.12135 208.8
[M+Na-2H]- 355.08217 168.8
[M]+ 334.10695 167.6
[M]- 334.10805 167.6
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

patents stripe