CID 5274858

Chembl182207

Structural Information

Molecular Formula
C16H28N2O2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCN2CCN(CC2)C
InChI
InChI=1S/C16H28N2O2S/c1-13-15(14(2)21-16(13)19)20-12-6-4-5-7-18-10-8-17(3)9-11-18/h14H,4-12H2,1-3H3
InChIKey
NRMJOXYCUQYAJP-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-[5-(4-methylpiperazin-1-yl)pentoxy]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.18716 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.19444 176.3
[M+Na]+ 335.17638 182.0
[M-H]- 311.17988 179.5
[M+NH4]+ 330.22098 191.2
[M+K]+ 351.15032 178.2
[M+H-H2O]+ 295.18442 168.4
[M+HCOO]- 357.18536 188.0
[M+CH3COO]- 371.20101 206.2
[M+Na-2H]- 333.16183 171.1
[M]+ 312.18661 178.4
[M]- 312.18771 178.4
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.