CID 3053183

1-(4-methylthiophenyl)-3-piperidino-2-methylpropanone-1 hydrochloride

Structural Information

Molecular Formula
C16H23NOS
SMILES
CC(CN1CCCCC1)C(=O)C2=CC=C(C=C2)SC
InChI
InChI=1S/C16H23NOS/c1-13(12-17-10-4-3-5-11-17)16(18)14-6-8-15(19-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
InChIKey
UWAIMIOYCSHPFW-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.15002 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.15730 165.4
[M+Na]+ 300.13924 168.9
[M-H]- 276.14274 169.3
[M+NH4]+ 295.18384 180.2
[M+K]+ 316.11318 165.1
[M+H-H2O]+ 260.14728 157.3
[M+HCOO]- 322.14822 176.8
[M+CH3COO]- 336.16387 199.4
[M+Na-2H]- 298.12469 163.7
[M]+ 277.14947 163.6
[M]- 277.15057 163.6
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