CID 21516

5411-99-4

Structural Information

Molecular Formula
C19H18Br2O2
SMILES
C1=CC=C(C=C1)C(=O)C(CCCC(C(=O)C2=CC=CC=C2)Br)Br
InChI
InChI=1S/C19H18Br2O2/c20-16(18(22)14-8-3-1-4-9-14)12-7-13-17(21)19(23)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2
InChIKey
GOIXPFUGOIGQHG-UHFFFAOYSA-N
Compound name
2,6-dibromo-1,7-diphenylheptane-1,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.96735 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.97463 181.0
[M+Na]+ 458.95657 186.9
[M-H]- 434.96007 188.6
[M+NH4]+ 454.00117 194.6
[M+K]+ 474.93051 171.7
[M+H-H2O]+ 418.96461 187.6
[M+HCOO]- 480.96555 193.2
[M+CH3COO]- 494.98120 223.4
[M+Na-2H]- 456.94202 182.4
[M]+ 435.96680 214.5
[M]- 435.96790 214.5
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

No patent data available for this compound.