CID 3341665

3,3',5,5'-tetrabromobisphenol a bispropionate

Structural Information

Molecular Formula
C21H20Br4O4
SMILES
CCC(=O)OC1=C(C=C(C=C1Br)C(C)(C)C2=CC(=C(C(=C2)Br)OC(=O)CC)Br)Br
InChI
InChI=1S/C21H20Br4O4/c1-5-17(26)28-19-13(22)7-11(8-14(19)23)21(3,4)12-9-15(24)20(16(25)10-12)29-18(27)6-2/h7-10H,5-6H2,1-4H3
InChIKey
CHPHPONWLVLQCX-UHFFFAOYSA-N
Compound name
[2,6-dibromo-4-[2-(3,5-dibromo-4-propanoyloxyphenyl)propan-2-yl]phenyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.8095 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.81678 185.0
[M+Na]+ 674.79872 189.3
[M-H]- 650.80222 189.5
[M+NH4]+ 669.84332 191.9
[M+K]+ 690.77266 176.9
[M+H-H2O]+ 634.80676 201.5
[M+HCOO]- 696.80770 188.2
[M+CH3COO]- 710.82335 249.2
[M+Na-2H]- 672.78417 183.2
[M]+ 651.80895 224.6
[M]- 651.81005 224.6
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.