CID 116145

63992-64-3

Structural Information

Molecular Formula
C18H12Br2O6
SMILES
CC(=O)OC1=C(C=C(C=C1)Br)C(=O)C(=O)C2=C(C=CC(=C2)Br)OC(=O)C
InChI
InChI=1S/C18H12Br2O6/c1-9(21)25-15-5-3-11(19)7-13(15)17(23)18(24)14-8-12(20)4-6-16(14)26-10(2)22/h3-8H,1-2H3
InChIKey
CUJWXKDMADGULW-UHFFFAOYSA-N
Compound name
[2-[2-(2-acetyloxy-5-bromophenyl)-2-oxoacetyl]-4-bromophenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.90005 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.90733 176.6
[M+Na]+ 504.88927 184.9
[M-H]- 480.89277 185.3
[M+NH4]+ 499.93387 189.0
[M+K]+ 520.86321 171.4
[M+H-H2O]+ 464.89731 182.5
[M+HCOO]- 526.89825 189.7
[M+CH3COO]- 540.91390 229.1
[M+Na-2H]- 502.87472 177.0
[M]+ 481.89950 213.8
[M]- 481.90060 213.8
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.