CID 101168

1-phenyl-3-(p-nitrophenyl)-2,3-dibromopropan-1-one

Structural Information

Molecular Formula
C15H11Br2NO3
SMILES
C1=CC=C(C=C1)C(=O)C(C(C2=CC=C(C=C2)[N+](=O)[O-])Br)Br
InChI
InChI=1S/C15H11Br2NO3/c16-13(10-6-8-12(9-7-10)18(20)21)14(17)15(19)11-4-2-1-3-5-11/h1-9,13-14H
InChIKey
RECMEXFQKOOMMK-UHFFFAOYSA-N
Compound name
2,3-dibromo-3-(4-nitrophenyl)-1-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

410.91058 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.91786 176.3
[M+Na]+ 433.89980 182.8
[M-H]- 409.90330 184.5
[M+NH4]+ 428.94440 190.1
[M+K]+ 449.87374 164.9
[M+H-H2O]+ 393.90784 185.7
[M+HCOO]- 455.90878 190.7
[M+CH3COO]- 469.92443 214.7
[M+Na-2H]- 431.88525 179.9
[M]+ 410.91003 209.1
[M]- 410.91113 209.1
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

patents stripe