CID 6451833

42146-13-4

Structural Information

Molecular Formula
C23H20Br4O4
SMILES
CC(=C)C(=O)OC1=C(C=C(C=C1Br)C(C)(C)C2=CC(=C(C(=C2)Br)OC(=O)C(=C)C)Br)Br
InChI
InChI=1S/C23H20Br4O4/c1-11(2)21(28)30-19-15(24)7-13(8-16(19)25)23(5,6)14-9-17(26)20(18(27)10-14)31-22(29)12(3)4/h7-10H,1,3H2,2,4-6H3
InChIKey
FKRRNHGDZIXAEC-UHFFFAOYSA-N
Compound name
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-methylprop-2-enoyloxy)phenyl]propan-2-yl]phenyl] 2-methylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

675.8095 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.81678 190.2
[M+Na]+ 698.79872 194.1
[M-H]- 674.80222 194.5
[M+NH4]+ 693.84332 196.6
[M+K]+ 714.77266 181.4
[M+H-H2O]+ 658.80676 206.5
[M+HCOO]- 720.80770 192.5
[M+CH3COO]- 734.82335 251.1
[M+Na-2H]- 696.78417 187.0
[M]+ 675.80895 228.9
[M]- 675.81005 228.9
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

patents stripe