CID 3053211

1-(4-(methylthio)phenyl)-3-pyrrolidino-2-methylpropanone-1 hydrochloride

Structural Information

Molecular Formula
C15H21NOS
SMILES
CC(CN1CCCC1)C(=O)C2=CC=C(C=C2)SC
InChI
InChI=1S/C15H21NOS/c1-12(11-16-9-3-4-10-16)15(17)13-5-7-14(18-2)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKey
YROWNLVZCSKYQJ-UHFFFAOYSA-N
Compound name
2-methyl-1-(4-methylsulfanylphenyl)-3-pyrrolidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.1344 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.14168 163.2
[M+Na]+ 286.12362 168.4
[M-H]- 262.12712 168.0
[M+NH4]+ 281.16822 180.7
[M+K]+ 302.09756 165.1
[M+H-H2O]+ 246.13166 155.9
[M+HCOO]- 308.13260 177.2
[M+CH3COO]- 322.14825 195.9
[M+Na-2H]- 284.10907 160.2
[M]+ 263.13385 163.5
[M]- 263.13495 163.5
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.