CID 5270943

Akos024436208

Structural Information

Molecular Formula
C22H25N3OS3
SMILES
CC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC(=S)N3CCCCC3)C4=CC=CS4
InChI
InChI=1S/C22H25N3OS3/c1-16-7-9-17(10-8-16)19-14-18(20-6-5-13-28-20)23-25(19)21(26)15-29-22(27)24-11-3-2-4-12-24/h5-10,13,19H,2-4,11-12,14-15H2,1H3
InChIKey
SBOLAASDDBYXNL-UHFFFAOYSA-N
Compound name
[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] piperidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.11597 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.12325 201.2
[M+Na]+ 466.10519 208.3
[M-H]- 442.10869 209.1
[M+NH4]+ 461.14979 211.5
[M+K]+ 482.07913 200.6
[M+H-H2O]+ 426.11323 194.9
[M+HCOO]- 488.11417 202.3
[M+CH3COO]- 502.12982 208.4
[M+Na-2H]- 464.09064 192.8
[M]+ 443.11542 199.9
[M]- 443.11652 199.9
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.