CID 3053171

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

Structural Information

Molecular Formula
C19H29NO2S
SMILES
CCCCS(=O)C1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
InChI
InChI=1S/C19H29NO2S/c1-3-4-14-23(22)18-10-8-17(9-11-18)19(21)16(2)15-20-12-6-5-7-13-20/h8-11,16H,3-7,12-15H2,1-2H3
InChIKey
QZSAXKCDQYITDU-UHFFFAOYSA-N
Compound name
1-(4-butylsulfinylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.1919 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19918 181.2
[M+Na]+ 358.18112 183.1
[M-H]- 334.18462 184.5
[M+NH4]+ 353.22572 193.3
[M+K]+ 374.15506 179.1
[M+H-H2O]+ 318.18916 172.5
[M+HCOO]- 380.19010 190.9
[M+CH3COO]- 394.20575 210.4
[M+Na-2H]- 356.16657 177.0
[M]+ 335.19135 180.6
[M]- 335.19245 180.6
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

patents stripe