CID 293229

Nsc159568

Structural Information

Molecular Formula
C20H19Br3O4
SMILES
CC1=CC(=C(C(=C1C2=C(C(=C(C(=C2OC(=O)C)Br)C)OC(=O)C)Br)C)Br)C
InChI
InChI=1S/C20H19Br3O4/c1-8-7-9(2)16(21)10(3)14(8)15-18(23)19(26-12(5)24)11(4)17(22)20(15)27-13(6)25/h7H,1-6H3
InChIKey
XGDVJZYRPWFLQT-UHFFFAOYSA-N
Compound name
[4-acetyloxy-2,5-dibromo-3-(3-bromo-2,4,6-trimethylphenyl)-6-methylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.88336 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.89064 173.5
[M+Na]+ 582.87258 180.8
[M-H]- 558.87608 180.7
[M+NH4]+ 577.91718 184.0
[M+K]+ 598.84652 166.4
[M+H-H2O]+ 542.88062 186.3
[M+HCOO]- 604.88156 181.4
[M+CH3COO]- 618.89721 243.5
[M+Na-2H]- 580.85803 172.4
[M]+ 559.88281 217.3
[M]- 559.88391 217.3
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.