CID 5102246

3-[(4-chlorophenyl)sulfonyl]-1-(4-methoxyphenyl)-1-propanone

Structural Information

Molecular Formula
C16H15ClO4S
SMILES
COC1=CC=C(C=C1)C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H15ClO4S/c1-21-14-6-2-12(3-7-14)16(18)10-11-22(19,20)15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3
InChIKey
IXKIKQVOKDCDAN-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.03796 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.04524 172.8
[M+Na]+ 361.02718 181.6
[M-H]- 337.03068 180.0
[M+NH4]+ 356.07178 187.7
[M+K]+ 377.00112 176.2
[M+H-H2O]+ 321.03522 166.4
[M+HCOO]- 383.03616 185.7
[M+CH3COO]- 397.05181 204.7
[M+Na-2H]- 359.01263 175.1
[M]+ 338.03741 180.2
[M]- 338.03851 180.2
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.