CID 272617

1,5-diphenyl-1,2,4,5-tetrabromo-3-pentanone

Structural Information

Molecular Formula
C17H14Br4O
SMILES
C1=CC=C(C=C1)C(C(C(=O)C(C(C2=CC=CC=C2)Br)Br)Br)Br
InChI
InChI=1S/C17H14Br4O/c18-13(11-7-3-1-4-8-11)15(20)17(22)16(21)14(19)12-9-5-2-6-10-12/h1-10,13-16H
InChIKey
YQZQHNNMRZCOOF-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrabromo-1,5-diphenylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

549.77783 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.78511 177.8
[M+Na]+ 572.76705 181.3
[M-H]- 548.77055 182.1
[M+NH4]+ 567.81165 185.9
[M+K]+ 588.74099 169.0
[M+H-H2O]+ 532.77509 195.6
[M+HCOO]- 594.77603 181.2
[M+CH3COO]- 608.79168 242.6
[M+Na-2H]- 570.75250 176.8
[M]+ 549.77728 215.2
[M]- 549.77838 215.2
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