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]+ 264.141676 163.2
[M+Na]+ 286.123618 168.4
[M-H]- 262.127124 168.0
[M+NH4]+ 281.168223 180.7
[M+K]+ 302.097558 165.1
[M+H-H2O]+ 246.131660 155.9
[M+HCOO]- 308.132601 177.2
[M+CH3COO]- 322.148251 195.9
[M+Na-2H]- 284.109066 160.2
[M]+ 263.13385142 163.5
[M]- 263.13494858 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.