CID 5274859

Chembl362247

Structural Information

Molecular Formula
C17H30N2O2S
SMILES
CC1C(=C(C(=O)S1)C)OCCCCCCN2CCN(CC2)C
InChI
InChI=1S/C17H30N2O2S/c1-14-16(15(2)22-17(14)20)21-13-7-5-4-6-8-19-11-9-18(3)10-12-19/h15H,4-13H2,1-3H3
InChIKey
BKQWMVMXVJXZNF-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3-[6-(4-methylpiperazin-1-yl)hexoxy]-2H-thiophen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.2028 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.21008 180.5
[M+Na]+ 349.19202 185.8
[M-H]- 325.19552 183.5
[M+NH4]+ 344.23662 194.8
[M+K]+ 365.16596 181.8
[M+H-H2O]+ 309.20006 172.5
[M+HCOO]- 371.20100 191.9
[M+CH3COO]- 385.21665 209.1
[M+Na-2H]- 347.17747 174.9
[M]+ 326.20225 182.9
[M]- 326.20335 182.9
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.