CID 116366

64046-60-2

Structural Information

Molecular Formula
C11H9Br3O4
SMILES
CC1=C(C(=C(C(=C1Br)OC(=O)C)Br)OC(=O)C)Br
InChI
InChI=1S/C11H9Br3O4/c1-4-7(12)10(17-5(2)15)9(14)11(8(4)13)18-6(3)16/h1-3H3
InChIKey
ONFBTDBRSKIGQF-UHFFFAOYSA-N
Compound name
(3-acetyloxy-2,4,6-tribromo-5-methylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.8051 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.81238 150.2
[M+Na]+ 464.79432 158.3
[M-H]- 440.79782 155.9
[M+NH4]+ 459.83892 163.3
[M+K]+ 480.76826 143.5
[M+H-H2O]+ 424.80236 163.9
[M+HCOO]- 486.80330 159.5
[M+CH3COO]- 500.81895 229.0
[M+Na-2H]- 462.77977 152.6
[M]+ 441.80455 193.2
[M]- 441.80565 193.2
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.