CID 20836198

Bis(pentabromobenzyl) tetrabromophthalate

Structural Information

Molecular Formula
C22H4Br14O4
SMILES
C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)OC(=O)C2=C(C(=C(C(=C2Br)Br)Br)Br)C(=O)OCC3=C(C(=C(C(=C3Br)Br)Br)Br)Br
InChI
InChI=1S/C22H4Br14O4/c23-7-3(8(24)14(30)19(35)13(7)29)1-39-21(37)5-6(12(28)18(34)17(33)11(5)27)22(38)40-2-4-9(25)15(31)20(36)16(32)10(4)26/h1-2H2
InChIKey
NIMRNRQNVGDVEU-UHFFFAOYSA-N
Compound name
bis[(2,3,4,5,6-pentabromophenyl)methyl] 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

1436.8677 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1437.8750 113.7
[M+Na]+ 1459.8569 113.9
[M-H]- 1435.8604 113.8
[M+NH4]+ 1454.9015 113.8
[M+K]+ 1475.8309 113.8
[M+H-H2O]+ 1419.8650 113.8
[M+HCOO]- 1481.8659 113.8
[M+CH3COO]- 1495.8816 254.2
[M+Na-2H]- 1457.8424 113.7
[M]+ 1436.8672 113.8
[M]- 1436.8682 113.8
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