CID 3858951

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

Structural Information

Molecular Formula
C15H12BrNO5S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H12BrNO5S/c16-12-4-6-14(7-5-12)23(21,22)9-8-15(18)11-2-1-3-13(10-11)17(19)20/h1-7,10H,8-9H2
InChIKey
RQTBTLJRBJHNCE-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.96198 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.96926 163.9
[M+Na]+ 419.95120 167.3
[M+NH4]+ 414.99580 167.0
[M+K]+ 435.92514 169.2
[M-H]- 395.95470 165.6
[M+Na-2H]- 417.93665 168.3
[M]+ 396.96143 164.0
[M]- 396.96253 164.0
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.