CID 89352

2-(2-hydroxyethoxy)ethyl 2-hydroxypropyl 3,4,5,6-tetrabromophthalate

Structural Information

Molecular Formula
C15H16Br4O7
SMILES
CC(COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCCOCCO)O
InChI
InChI=1S/C15H16Br4O7/c1-7(21)6-26-15(23)9-8(10(16)12(18)13(19)11(9)17)14(22)25-5-4-24-3-2-20/h7,20-21H,2-6H2,1H3
InChIKey
OQHHASWHOGRCRC-UHFFFAOYSA-N
Compound name
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-(2-hydroxypropyl) 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

104
Patents

623.76294 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.77022 172.5
[M+Na]+ 646.75216 176.2
[M-H]- 622.75566 174.7
[M+NH4]+ 641.79676 179.0
[M+K]+ 662.72610 163.1
[M+H-H2O]+ 606.76020 188.1
[M+HCOO]- 668.76114 175.2
[M+CH3COO]- 682.77679 245.2
[M+Na-2H]- 644.73761 170.9
[M]+ 623.76239 211.7
[M]- 623.76349 211.7
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