CID 3127843

4-((4-methylphenyl)sulfonyl)-4-phenyl-2-butanone

Structural Information

Molecular Formula
C17H18O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C17H18O3S/c1-13-8-10-16(11-9-13)21(19,20)17(12-14(2)18)15-6-4-3-5-7-15/h3-11,17H,12H2,1-2H3
InChIKey
KCMDMFDSIJMYDK-UHFFFAOYSA-N
Compound name
4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

302.09766 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10494 168.4
[M+Na]+ 325.08688 181.1
[M+NH4]+ 320.13148 175.8
[M+K]+ 341.06082 173.0
[M-H]- 301.09038 171.3
[M+Na-2H]- 323.07233 176.1
[M]+ 302.09711 171.6
[M]- 302.09821 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.