CID 228569

4,4-bis(3,5-dibromo-4-hydroxyphenyl)valeric acid

Structural Information

Molecular Formula
C17H14Br4O4
SMILES
CC(CCC(=O)O)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br
InChI
InChI=1S/C17H14Br4O4/c1-17(3-2-14(22)23,8-4-10(18)15(24)11(19)5-8)9-6-12(20)16(25)13(21)7-9/h4-7,24-25H,2-3H2,1H3,(H,22,23)
InChIKey
OFLOJYUEVWVCRY-UHFFFAOYSA-N
Compound name
4,4-bis(3,5-dibromo-4-hydroxyphenyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

597.7626 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.76988 179.0
[M+Na]+ 620.75182 183.0
[M-H]- 596.75532 182.1
[M+NH4]+ 615.79642 185.8
[M+K]+ 636.72576 169.9
[M+H-H2O]+ 580.75986 195.5
[M+HCOO]- 642.76080 181.3
[M+CH3COO]- 656.77645 243.7
[M+Na-2H]- 618.73727 177.7
[M]+ 597.76205 216.7
[M]- 597.76315 216.7
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