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]+ 275.142376 164.3
[M+Na]+ 297.124318 168.3
[M-H]- 273.127824 163.8
[M+NH4]+ 292.168923 178.2
[M+K]+ 313.098258 166.5
[M+H-H2O]+ 257.132360 156.6
[M+HCOO]- 319.133301 174.8
[M+CH3COO]- 333.148951 196.4
[M+Na-2H]- 295.109766 162.1
[M]+ 274.13455142 166.2
[M]- 274.13564858 166.2
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.