CID 5274856

Chembl181073

Structural Information

Molecular Formula
C14H24N2O2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCN2CCN(CC2)C
InChI
InChI=1S/C14H24N2O2S/c1-11-13(12(2)19-14(11)17)18-10-4-5-16-8-6-15(3)7-9-16/h12H,4-10H2,1-3H3
InChIKey
NIVNIFKFRXNYDY-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-[3-(4-methylpiperazin-1-yl)propoxy]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.15585 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.16313 167.7
[M+Na]+ 307.14507 174.4
[M-H]- 283.14857 171.3
[M+NH4]+ 302.18967 183.8
[M+K]+ 323.11901 171.1
[M+H-H2O]+ 267.15311 160.3
[M+HCOO]- 329.15405 180.1
[M+CH3COO]- 343.16970 200.2
[M+Na-2H]- 305.13052 163.5
[M]+ 284.15530 169.1
[M]- 284.15640 169.1
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.