CID 145867350

1859356-52-7

Structural Information

Molecular Formula
C12H20N2OS
SMILES
CC(CSC)C(=O)N1CCN(CC1)CC#C
InChI
InChI=1S/C12H20N2OS/c1-4-5-13-6-8-14(9-7-13)12(15)11(2)10-16-3/h1,11H,5-10H2,2-3H3
InChIKey
IUDXBJKOZALGOS-UHFFFAOYSA-N
Compound name
2-methyl-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

240.12964 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.13692 153.6
[M+Na]+ 263.11886 160.3
[M-H]- 239.12236 152.6
[M+NH4]+ 258.16346 167.3
[M+K]+ 279.09280 157.3
[M+H-H2O]+ 223.12690 140.4
[M+HCOO]- 285.12784 159.0
[M+CH3COO]- 299.14349 199.2
[M+Na-2H]- 261.10431 151.3
[M]+ 240.12909 147.6
[M]- 240.13019 147.6
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.