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]+ 227.12126 149.1
[M+Na]+ 249.10320 156.4
[M-H]- 225.10670 148.2
[M+NH4]+ 244.14780 163.3
[M+K]+ 265.07714 153.2
[M+H-H2O]+ 209.11124 135.9
[M+HCOO]- 271.11218 155.7
[M+CH3COO]- 285.12783 195.8
[M+Na-2H]- 247.08865 148.2
[M]+ 226.11343 143.3
[M]- 226.11453 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.