CID 5274857

Chembl180793

Structural Information

Molecular Formula
C15H26N2O2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCN2CCN(CC2)C
InChI
InChI=1S/C15H26N2O2S/c1-12-14(13(2)20-15(12)18)19-11-5-4-6-17-9-7-16(3)8-10-17/h13H,4-11H2,1-3H3
InChIKey
HXIJTKORXSUCJO-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-[4-(4-methylpiperazin-1-yl)butoxy]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1715 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17878 172.0
[M+Na]+ 321.16072 178.2
[M-H]- 297.16422 175.4
[M+NH4]+ 316.20532 187.5
[M+K]+ 337.13466 174.7
[M+H-H2O]+ 281.16876 164.3
[M+HCOO]- 343.16970 184.1
[M+CH3COO]- 357.18535 203.2
[M+Na-2H]- 319.14617 167.3
[M]+ 298.17095 173.8
[M]- 298.17205 173.8
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.