CID 4091559

87015-42-7

Structural Information

Molecular Formula
C16H15ClO3S
SMILES
CC1=CC=C(C=C1)C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H15ClO3S/c1-12-2-4-13(5-3-12)16(18)10-11-21(19,20)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3
InChIKey
AGTDEVRMJDHEOL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfonyl-1-(4-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

322.04303 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05031 169.5
[M+Na]+ 345.03225 178.6
[M-H]- 321.03575 176.8
[M+NH4]+ 340.07685 185.2
[M+K]+ 361.00619 172.6
[M+H-H2O]+ 305.04029 163.4
[M+HCOO]- 367.04123 182.3
[M+CH3COO]- 381.05688 202.6
[M+Na-2H]- 343.01770 171.7
[M]+ 322.04248 175.6
[M]- 322.04358 175.6
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.