CID 3056754

Propiophenone, 4'-isopentylthio-3'-methyl-3-piperidino-, hydrochloride

Structural Information

Molecular Formula
C20H31NOS
SMILES
CC1=C(C=CC(=C1)C(=O)CCN2CCCCC2)SCCC(C)C
InChI
InChI=1S/C20H31NOS/c1-16(2)10-14-23-20-8-7-18(15-17(20)3)19(22)9-13-21-11-5-4-6-12-21/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKey
RVRZELAULZWYHR-UHFFFAOYSA-N
Compound name
1-[3-methyl-4-(3-methylbutylsulfanyl)phenyl]-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.21265 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.21993 182.3
[M+Na]+ 356.20187 184.9
[M-H]- 332.20537 185.8
[M+NH4]+ 351.24647 195.1
[M+K]+ 372.17581 180.2
[M+H-H2O]+ 316.20991 173.7
[M+HCOO]- 378.21085 192.3
[M+CH3COO]- 392.22650 212.3
[M+Na-2H]- 354.18732 178.0
[M]+ 333.21210 182.3
[M]- 333.21320 182.3
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.