CID 78984852

1556782-75-2

Structural Information

Molecular Formula
C12H22N2O3S
SMILES
COC(=O)CCN1CCN(CC1)C(=O)CCSC
InChI
InChI=1S/C12H22N2O3S/c1-17-12(16)3-5-13-6-8-14(9-7-13)11(15)4-10-18-2/h3-10H2,1-2H3
InChIKey
HCNSOLDPQKKFBR-UHFFFAOYSA-N
Compound name
methyl 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1351 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.14238 165.1
[M+Na]+ 297.12432 172.9
[M+NH4]+ 292.16892 170.7
[M+K]+ 313.09826 166.4
[M-H]- 273.12782 163.8
[M+Na-2H]- 295.10977 166.1
[M]+ 274.13455 165.8
[M]- 274.13565 165.8
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.