CID 23166784

Schembl5704248

Structural Information

Molecular Formula
C21H20Br4O4
SMILES
CC(C)(C1=C(C=C(C=C1Br)OCC2CO2)Br)C3=C(C=C(C=C3Br)OCC4CO4)Br
InChI
InChI=1S/C21H20Br4O4/c1-21(2,19-15(22)3-11(4-16(19)23)26-7-13-9-28-13)20-17(24)5-12(6-18(20)25)27-8-14-10-29-14/h3-6,13-14H,7-10H2,1-2H3
InChIKey
JOXXKTSUXPMMOJ-UHFFFAOYSA-N
Compound name
2-[[3,5-dibromo-4-[2-[2,6-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

651.8095 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.81678 195.3
[M+Na]+ 674.79872 200.3
[M-H]- 650.80222 201.7
[M+NH4]+ 669.84332 198.1
[M+K]+ 690.77266 190.5
[M+H-H2O]+ 634.80676 209.1
[M+HCOO]- 696.80770 198.2
[M+CH3COO]- 710.82335 249.6
[M+Na-2H]- 672.78417 193.1
[M]+ 651.80895 229.7
[M]- 651.81005 229.7
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