CID 5274861

Chembl180703

Structural Information

Molecular Formula
C21H38N2O2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCCCCCN2CCN(CC2)C
InChI
InChI=1S/C21H38N2O2S/c1-18-20(19(2)26-21(18)24)25-17-11-9-7-5-4-6-8-10-12-23-15-13-22(3)14-16-23/h19H,4-17H2,1-3H3
InChIKey
FQKDRZDEPUNZAC-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-[10-(4-methylpiperazin-1-yl)decoxy]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.2654 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.27268 197.3
[M+Na]+ 405.25462 200.8
[M-H]- 381.25812 199.5
[M+NH4]+ 400.29922 209.3
[M+K]+ 421.22856 195.8
[M+H-H2O]+ 365.26266 188.5
[M+HCOO]- 427.26360 207.3
[M+CH3COO]- 441.27925 220.9
[M+Na-2H]- 403.24007 189.8
[M]+ 382.26485 201.1
[M]- 382.26595 201.1
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.