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]+ 202.089626 144.0
[M+Na]+ 224.071568 149.6
[M-H]- 200.075074 145.5
[M+NH4]+ 219.116173 162.3
[M+K]+ 240.045508 147.7
[M+H-H2O]+ 184.079610 137.6
[M+HCOO]- 246.080551 157.4
[M+CH3COO]- 260.096201 182.5
[M+Na-2H]- 222.057016 144.2
[M]+ 201.08180142 143.5
[M]- 201.08289858 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.