CID 5270937

Akos024436157

Structural Information

Molecular Formula
C22H25N3O2S3
SMILES
COC1=CC=C(C=C1)C2CC(=NN2C(=O)CSC(=S)N3CCCCC3)C4=CC=CS4
InChI
InChI=1S/C22H25N3O2S3/c1-27-17-9-7-16(8-10-17)19-14-18(20-6-5-13-29-20)23-25(19)21(26)15-30-22(28)24-11-3-2-4-12-24/h5-10,13,19H,2-4,11-12,14-15H2,1H3
InChIKey
KLGOINJHXXZLGI-UHFFFAOYSA-N
Compound name
[2-[3-(4-methoxyphenyl)-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

459.1109 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.11818 204.5
[M+Na]+ 482.10012 211.1
[M-H]- 458.10362 212.3
[M+NH4]+ 477.14472 214.0
[M+K]+ 498.07406 204.0
[M+H-H2O]+ 442.10816 198.1
[M+HCOO]- 504.10910 205.8
[M+CH3COO]- 518.12475 211.4
[M+Na-2H]- 480.08557 196.5
[M]+ 459.11035 204.4
[M]- 459.11145 204.4
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.