CID 4646402

3-[(4-bromophenyl)sulfonyl]-1-(2-naphthyl)-1-propanone

Structural Information

Molecular Formula
C19H15BrO3S
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)CCS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H15BrO3S/c20-17-7-9-18(10-8-17)24(22,23)12-11-19(21)16-6-5-14-3-1-2-4-15(14)13-16/h1-10,13H,11-12H2
InChIKey
AOXAPGRGVRNAAF-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonyl-1-naphthalen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.99252 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.99980 177.5
[M+Na]+ 424.98174 188.6
[M-H]- 400.98524 187.4
[M+NH4]+ 420.02634 193.7
[M+K]+ 440.95568 175.8
[M+H-H2O]+ 384.98978 176.8
[M+HCOO]- 446.99072 191.5
[M+CH3COO]- 461.00637 213.9
[M+Na-2H]- 422.96719 183.5
[M]+ 401.99197 199.6
[M]- 401.99307 199.6
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.