CID 3863548

1-(4-bromophenyl)-3-[(4-bromophenyl)sulfonyl]-1-propanone

Structural Information

Molecular Formula
C15H12Br2O3S
SMILES
C1=CC(=CC=C1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br)Br
InChI
InChI=1S/C15H12Br2O3S/c16-12-3-1-11(2-4-12)15(18)9-10-21(19,20)14-7-5-13(17)6-8-14/h1-8H,9-10H2
InChIKey
VKWZYNTTZWHZES-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-bromophenyl)sulfonylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.8874 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.894676 157.6
[M+Na]+ 452.876618 168.2
[M-H]- 428.880124 166.9
[M+NH4]+ 447.921223 173.0
[M+K]+ 468.850558 152.1
[M+H-H2O]+ 412.884660 165.6
[M+HCOO]- 474.885601 168.9
[M+CH3COO]- 488.901251 218.3
[M+Na-2H]- 450.862066 163.0
[M]+ 429.88685142 194.4
[M]- 429.88794858 194.4
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.