CID 43134

4'-methylsulfonyl-4-(1-pyrrolidinyl)butyrophenone

Structural Information

Molecular Formula
C15H21NO3S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(=O)CCCN2CCCC2
InChI
InChI=1S/C15H21NO3S/c1-20(18,19)14-8-6-13(7-9-14)15(17)5-4-12-16-10-2-3-11-16/h6-9H,2-5,10-12H2,1H3
InChIKey
NRYWPJPZCSFBDL-UHFFFAOYSA-N
Compound name
1-(4-methylsulfonylphenyl)-4-pyrrolidin-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1242 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13148 169.7
[M+Na]+ 318.11342 175.7
[M-H]- 294.11692 174.6
[M+NH4]+ 313.15802 185.7
[M+K]+ 334.08736 172.1
[M+H-H2O]+ 278.12146 162.7
[M+HCOO]- 340.12240 184.0
[M+CH3COO]- 354.13805 197.9
[M+Na-2H]- 316.09887 168.9
[M]+ 295.12365 171.5
[M]- 295.12475 171.5
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.