CID 4603928

Bis(3,5-dibromosalicyl)adipate

Structural Information

Molecular Formula
C20H14Br4O8
SMILES
C1=C(C=C(C(=C1C(=O)O)OC(=O)CCCCC(=O)OC2=C(C=C(C=C2Br)Br)C(=O)O)Br)Br
InChI
InChI=1S/C20H14Br4O8/c21-9-5-11(19(27)28)17(13(23)7-9)31-15(25)3-1-2-4-16(26)32-18-12(20(29)30)6-10(22)8-14(18)24/h5-8H,1-4H2,(H,27,28)(H,29,30)
InChIKey
QFRFWUKCGAEAOD-UHFFFAOYSA-N
Compound name
3,5-dibromo-2-[6-(2,4-dibromo-6-carboxyphenoxy)-6-oxohexanoyl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

697.74225 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.74953 181.6
[M+Na]+ 720.73147 184.2
[M-H]- 696.73497 184.7
[M+NH4]+ 715.77607 186.7
[M+K]+ 736.70541 172.3
[M+H-H2O]+ 680.73951 197.1
[M+HCOO]- 742.74045 183.8
[M+CH3COO]- 756.75610 249.6
[M+Na-2H]- 718.71692 178.9
[M]+ 697.74170 220.4
[M]- 697.74280 220.4
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