CID 4140590

3-(2-chlorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-phenyl-1-propanone

Structural Information

Molecular Formula
C22H19ClO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C(CC(=O)C2=CC=CC=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C22H19ClO3S/c1-16-11-13-18(14-12-16)27(25,26)22(19-9-5-6-10-20(19)23)15-21(24)17-7-3-2-4-8-17/h2-14,22H,15H2,1H3
InChIKey
QQNUGZJKIFNWSW-UHFFFAOYSA-N
Compound name
3-(2-chlorophenyl)-3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.07434 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.08162 191.0
[M+Na]+ 421.06356 198.4
[M-H]- 397.06706 200.7
[M+NH4]+ 416.10816 202.8
[M+K]+ 437.03750 191.5
[M+H-H2O]+ 381.07160 183.0
[M+HCOO]- 443.07254 202.1
[M+CH3COO]- 457.08819 217.2
[M+Na-2H]- 419.04901 191.7
[M]+ 398.07379 196.0
[M]- 398.07489 196.0
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.