CID 464905

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

Structural Information

Molecular Formula
C20H26N4O2S2
SMILES
CC1CCCN(C1)C(=S)SCC(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C20H26N4O2S2/c1-14-8-7-11-23(12-14)20(27)28-13-17(25)21-18-15(2)22(3)24(19(18)26)16-9-5-4-6-10-16/h4-6,9-10,14H,7-8,11-13H2,1-3H3,(H,21,25)
InChIKey
QFCNAYVHZRCZQN-UHFFFAOYSA-N
Compound name
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-methylpiperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.14972 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15700 197.8
[M+Na]+ 441.13894 204.4
[M-H]- 417.14244 203.2
[M+NH4]+ 436.18354 206.8
[M+K]+ 457.11288 197.2
[M+H-H2O]+ 401.14698 189.4
[M+HCOO]- 463.14792 203.9
[M+CH3COO]- 477.16357 224.7
[M+Na-2H]- 439.12439 191.3
[M]+ 418.14917 198.7
[M]- 418.15027 198.7
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.