CID 96870

28818-24-8

Structural Information

Molecular Formula
C23H16Br4O4
SMILES
CC(C)OC(=O)C1=CC=CC=C1C(=C2C=C(C(=O)C(=C2)Br)Br)C3=CC(=C(C(=C3)Br)O)Br
InChI
InChI=1S/C23H16Br4O4/c1-11(2)31-23(30)15-6-4-3-5-14(15)20(12-7-16(24)21(28)17(25)8-12)13-9-18(26)22(29)19(27)10-13/h3-11,28H,1-2H3
InChIKey
LLJOTVJDOVGQAD-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[(3,5-dibromo-4-hydroxyphenyl)-(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.7782 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.78548 185.2
[M+Na]+ 694.76742 188.3
[M-H]- 670.77092 190.0
[M+NH4]+ 689.81202 191.2
[M+K]+ 710.74136 176.7
[M+H-H2O]+ 654.77546 201.9
[M+HCOO]- 716.77640 187.8
[M+CH3COO]- 730.79205 249.5
[M+Na-2H]- 692.75287 182.4
[M]+ 671.77765 222.9
[M]- 671.77875 222.9
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.