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 172.5
[M+Na]+ 330.14982 175.3
[M-H]- 306.15332 176.2
[M+NH4]+ 325.19442 185.8
[M+K]+ 346.12376 171.7
[M+H-H2O]+ 290.15786 164.2
[M+HCOO]- 352.15880 182.8
[M+CH3COO]- 366.17445 204.5
[M+Na-2H]- 328.13527 169.3
[M]+ 307.16005 171.2
[M]- 307.16115 171.2
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.