CID 464906

[2-[(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)amino]-2-oxo-ethyl] 2,6-dimethylpiperidine-1-carbodithioate

Structural Information

Molecular Formula
C21H28N4O2S2
SMILES
CC1CCCC(N1C(=S)SCC(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C
InChI
InChI=1S/C21H28N4O2S2/c1-14-9-8-10-15(2)24(14)21(28)29-13-18(26)22-19-16(3)23(4)25(20(19)27)17-11-6-5-7-12-17/h5-7,11-12,14-15H,8-10,13H2,1-4H3,(H,22,26)
InChIKey
IQQSNCPKKQQMQJ-UHFFFAOYSA-N
Compound name
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,6-dimethylpiperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

432.16537 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.17265 201.9
[M+Na]+ 455.15459 208.8
[M-H]- 431.15809 207.4
[M+NH4]+ 450.19919 210.6
[M+K]+ 471.12853 201.3
[M+H-H2O]+ 415.16263 193.6
[M+HCOO]- 477.16357 207.6
[M+CH3COO]- 491.17922 228.8
[M+Na-2H]- 453.14004 194.4
[M]+ 432.16482 203.5
[M]- 432.16592 203.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.