CID 5274860

Chembl359823

Structural Information

Molecular Formula
C19H34N2O2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCCCN2CCN(CC2)C
InChI
InChI=1S/C19H34N2O2S/c1-16-18(17(2)24-19(16)22)23-15-9-7-5-4-6-8-10-21-13-11-20(3)12-14-21/h17H,4-15H2,1-3H3
InChIKey
CYEPHHDWDDFWGA-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-[8-(4-methylpiperazin-1-yl)octoxy]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.2341 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24138 189.0
[M+Na]+ 377.22332 193.3
[M-H]- 353.22682 191.5
[M+NH4]+ 372.26792 202.1
[M+K]+ 393.19726 188.8
[M+H-H2O]+ 337.23136 180.5
[M+HCOO]- 399.23230 199.7
[M+CH3COO]- 413.24795 215.0
[M+Na-2H]- 375.20877 182.4
[M]+ 354.23355 192.1
[M]- 354.23465 192.1
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.