CID 4415711

477334-21-7

Structural Information

Molecular Formula
C17H17BrO4S
SMILES
CCOC1=CC=C(C=C1)C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H17BrO4S/c1-2-22-15-7-3-13(4-8-15)17(19)11-12-23(20,21)16-9-5-14(18)6-10-16/h3-10H,2,11-12H2,1H3
InChIKey
NOSGIRKBBQLUDG-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonyl-1-(4-ethoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.00308 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01036 174.1
[M+Na]+ 418.99230 184.7
[M-H]- 394.99580 183.3
[M+NH4]+ 414.03690 189.7
[M+K]+ 434.96624 172.5
[M+H-H2O]+ 379.00034 173.0
[M+HCOO]- 441.00128 189.1
[M+CH3COO]- 455.01693 212.3
[M+Na-2H]- 416.97775 178.1
[M]+ 396.00253 198.0
[M]- 396.00363 198.0
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.