CID 20113

4162-45-2

Structural Information

Molecular Formula
C19H20Br4O4
SMILES
CC(C)(C1=CC(=C(C(=C1)Br)OCCO)Br)C2=CC(=C(C(=C2)Br)OCCO)Br
InChI
InChI=1S/C19H20Br4O4/c1-19(2,11-7-13(20)17(14(21)8-11)26-5-3-24)12-9-15(22)18(16(23)10-12)27-6-4-25/h7-10,24-25H,3-6H2,1-2H3
InChIKey
RVHUMFJSCJBNGS-UHFFFAOYSA-N
Compound name
2-[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1205
Patents

627.8095 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.81678 181.6
[M+Na]+ 650.79872 185.6
[M-H]- 626.80222 185.1
[M+NH4]+ 645.84332 188.4
[M+K]+ 666.77266 172.8
[M+H-H2O]+ 610.80676 198.1
[M+HCOO]- 672.80770 184.5
[M+CH3COO]- 686.82335 246.2
[M+Na-2H]- 648.78417 180.6
[M]+ 627.80895 220.7
[M]- 627.81005 220.7
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