CID 471116

Schembl4300298

Structural Information

Molecular Formula
C20H24Br2O6
SMILES
COC1=C(C(=C(C(=C1)CBr)C2=C(C(=C(C=C2CBr)OC)OC)OC)OC)OC
InChI
InChI=1S/C20H24Br2O6/c1-23-13-7-11(9-21)15(19(27-5)17(13)25-3)16-12(10-22)8-14(24-2)18(26-4)20(16)28-6/h7-8H,9-10H2,1-6H3
InChIKey
RIVCZFYZPWGRAJ-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-2-[6-(bromomethyl)-2,3,4-trimethoxyphenyl]-3,4,5-trimethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

517.99396 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.00124 186.1
[M+Na]+ 540.98318 196.1
[M-H]- 516.98668 195.1
[M+NH4]+ 536.02778 198.6
[M+K]+ 556.95712 182.7
[M+H-H2O]+ 500.99122 191.0
[M+HCOO]- 562.99216 200.8
[M+CH3COO]- 577.00781 237.8
[M+Na-2H]- 538.96863 187.0
[M]+ 517.99341 228.8
[M]- 517.99451 228.8
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