CID 25312583

1-[4-(cyclopentanesulfonyl)phenyl]ethan-1-one

Structural Information

Molecular Formula
C13H16O3S
SMILES
CC(=O)C1=CC=C(C=C1)S(=O)(=O)C2CCCC2
InChI
InChI=1S/C13H16O3S/c1-10(14)11-6-8-13(9-7-11)17(15,16)12-4-2-3-5-12/h6-9,12H,2-5H2,1H3
InChIKey
PDRBLTYVTKBWDL-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.08202 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08930 156.8
[M+Na]+ 275.07124 163.8
[M-H]- 251.07474 163.6
[M+NH4]+ 270.11584 176.0
[M+K]+ 291.04518 160.8
[M+H-H2O]+ 235.07928 151.2
[M+HCOO]- 297.08022 173.1
[M+CH3COO]- 311.09587 189.4
[M+Na-2H]- 273.05669 157.1
[M]+ 252.08147 157.5
[M]- 252.08257 157.5
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.