CID 3053163

1-(4-(ethylsulfinyl)phenyl)-2-methyl-3-(1-piperidinyl)-1-propanone (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C17H25NO2S
SMILES
CCS(=O)C1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
InChI
InChI=1S/C17H25NO2S/c1-3-21(20)16-9-7-15(8-10-16)17(19)14(2)13-18-11-5-4-6-12-18/h7-10,14H,3-6,11-13H2,1-2H3
InChIKey
RXPPDFUARNZKQL-UHFFFAOYSA-N
Compound name
1-(4-ethylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.1606 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.16788 171.5
[M+Na]+ 330.14982 181.6
[M+NH4]+ 325.19442 178.9
[M+K]+ 346.12376 173.7
[M-H]- 306.15332 174.1
[M+Na-2H]- 328.13527 176.4
[M]+ 307.16005 173.9
[M]- 307.16115 173.9
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.