CID 3061877

79961-00-5

Structural Information

Molecular Formula
C13H20N2OS
SMILES
CC(CN1CCN(CC1)C)C(=O)C2=CC=CS2
InChI
InChI=1S/C13H20N2OS/c1-11(13(16)12-4-3-9-17-12)10-15-7-5-14(2)6-8-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKey
LNJHGTHEBLREEP-UHFFFAOYSA-N
Compound name
2-methyl-3-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.12964 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.13692 159.5
[M+Na]+ 275.11886 164.6
[M-H]- 251.12236 162.8
[M+NH4]+ 270.16346 176.0
[M+K]+ 291.09280 161.8
[M+H-H2O]+ 235.12690 151.7
[M+HCOO]- 297.12784 171.5
[M+CH3COO]- 311.14349 193.0
[M+Na-2H]- 273.10431 156.4
[M]+ 252.12909 158.2
[M]- 252.13019 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.