CID 3067170

Benzene, 1-(4-bromophenoxy)-3-((2-(4-ethoxyphenyl)-2-methylpropoxy)methyl)-

Structural Information

Molecular Formula
C25H27BrO3
SMILES
CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=C(C=C3)Br
InChI
InChI=1S/C25H27BrO3/c1-4-28-22-12-8-20(9-13-22)25(2,3)18-27-17-19-6-5-7-24(16-19)29-23-14-10-21(26)11-15-23/h5-16H,4,17-18H2,1-3H3
InChIKey
ZEMDZPOTVQDIAZ-UHFFFAOYSA-N
Compound name
1-bromo-4-[3-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]phenoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

454.11435 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.12163 206.6
[M+Na]+ 477.10357 214.6
[M-H]- 453.10707 217.5
[M+NH4]+ 472.14817 218.9
[M+K]+ 493.07751 202.8
[M+H-H2O]+ 437.11161 203.1
[M+HCOO]- 499.11255 224.6
[M+CH3COO]- 513.12820 227.7
[M+Na-2H]- 475.08902 209.9
[M]+ 454.11380 229.4
[M]- 454.11490 229.4
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