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]+ 296.131476 169.7
[M+Na]+ 318.113418 175.7
[M-H]- 294.116924 174.6
[M+NH4]+ 313.158023 185.7
[M+K]+ 334.087358 172.1
[M+H-H2O]+ 278.121460 162.7
[M+HCOO]- 340.122401 184.0
[M+CH3COO]- 354.138051 197.9
[M+Na-2H]- 316.098866 168.9
[M]+ 295.12365142 171.5
[M]- 295.12474858 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.