CID 886559

1-(1,3-diphenyl-1h-pyrazole-4-carbothioyl)piperidine

Structural Information

Molecular Formula
C21H21N3S
SMILES
C1CCN(CC1)C(=S)C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H21N3S/c25-21(23-14-8-3-9-15-23)19-16-24(18-12-6-2-7-13-18)22-20(19)17-10-4-1-5-11-17/h1-2,4-7,10-13,16H,3,8-9,14-15H2
InChIKey
CGHSKLJYMZVMHM-UHFFFAOYSA-N
Compound name
(1,3-diphenylpyrazol-4-yl)-piperidin-1-ylmethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.14563 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15291 182.7
[M+Na]+ 370.13485 188.8
[M-H]- 346.13835 190.8
[M+NH4]+ 365.17945 193.4
[M+K]+ 386.10879 181.4
[M+H-H2O]+ 330.14289 171.9
[M+HCOO]- 392.14383 194.6
[M+CH3COO]- 406.15948 191.5
[M+Na-2H]- 368.12030 180.6
[M]+ 347.14508 178.9
[M]- 347.14618 178.9
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.