CID 145867313

1861343-63-6

Structural Information

Molecular Formula
C11H18N2OS
SMILES
CSCCC(=O)N1CCN(CC1)CC#C
InChI
InChI=1S/C11H18N2OS/c1-3-5-12-6-8-13(9-7-12)11(14)4-10-15-2/h1H,4-10H2,2H3
InChIKey
ZLMFJWKAEFNCIB-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.11398 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.121256 149.1
[M+Na]+ 249.103198 156.4
[M-H]- 225.106704 148.2
[M+NH4]+ 244.147803 163.3
[M+K]+ 265.077138 153.2
[M+H-H2O]+ 209.111240 135.9
[M+HCOO]- 271.112181 155.7
[M+CH3COO]- 285.127831 195.8
[M+Na-2H]- 247.088646 148.2
[M]+ 226.11343142 143.3
[M]- 226.11452858 143.3
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.