CID 60638995

1342451-16-4

Structural Information

Molecular Formula
C9H15NO2S
SMILES
CSCCC(=O)N1CCC(=O)CC1
InChI
InChI=1S/C9H15NO2S/c1-13-7-4-9(12)10-5-2-8(11)3-6-10/h2-7H2,1H3
InChIKey
BFGYLPDRAGLKES-UHFFFAOYSA-N
Compound name
1-(3-methylsulfanylpropanoyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

201.08235 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.08963 144.0
[M+Na]+ 224.07157 149.6
[M-H]- 200.07507 145.5
[M+NH4]+ 219.11617 162.3
[M+K]+ 240.04551 147.7
[M+H-H2O]+ 184.07961 137.6
[M+HCOO]- 246.08055 157.4
[M+CH3COO]- 260.09620 182.5
[M+Na-2H]- 222.05702 144.2
[M]+ 201.08180 143.5
[M]- 201.08290 143.5
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.