CID 22228641

Schembl5834808

Structural Information

Molecular Formula
C19H16Br4O6
SMILES
CC(C)(C1=CC(=C(C(=C1)Br)OCC(=O)O)Br)C2=CC(=C(C(=C2)Br)OCC(=O)O)Br
InChI
InChI=1S/C19H16Br4O6/c1-19(2,9-3-11(20)17(12(21)4-9)28-7-15(24)25)10-5-13(22)18(14(23)6-10)29-8-16(26)27/h3-6H,7-8H2,1-2H3,(H,24,25)(H,26,27)
InChIKey
ZZYDLIUPKSGZKR-UHFFFAOYSA-N
Compound name
2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

655.76807 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.77535 183.8
[M+Na]+ 678.75729 187.2
[M-H]- 654.76079 187.1
[M+NH4]+ 673.80189 189.7
[M+K]+ 694.73123 174.8
[M+H-H2O]+ 638.76533 199.8
[M+HCOO]- 700.76627 186.0
[M+CH3COO]- 714.78192 247.7
[M+Na-2H]- 676.74274 181.9
[M]+ 655.76752 222.6
[M]- 655.76862 222.6
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

patents stripe