CID 117291

Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate

Structural Information

Molecular Formula
C24H34Br4O4
SMILES
CCCCC(CC)COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3
InChIKey
UUEDINPOVKWVAZ-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

43
References

612
Patents

701.91907 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.92635 191.6
[M+Na]+ 724.90829 195.1
[M-H]- 700.91179 194.5
[M+NH4]+ 719.95289 197.8
[M+K]+ 740.88223 181.2
[M+H-H2O]+ 684.91633 207.1
[M+HCOO]- 746.91727 193.8
[M+CH3COO]- 760.93292 253.1
[M+Na-2H]- 722.89374 187.6
[M]+ 701.91852 231.5
[M]- 701.91962 231.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe