CID 15778113

3,5-bis(3,5-dimethoxybenzyloxy)benzyl bromide

Structural Information

Molecular Formula
C25H27BrO6
SMILES
COC1=CC(=CC(=C1)COC2=CC(=CC(=C2)CBr)OCC3=CC(=CC(=C3)OC)OC)OC
InChI
InChI=1S/C25H27BrO6/c1-27-20-7-18(8-21(11-20)28-2)15-31-24-5-17(14-26)6-25(13-24)32-16-19-9-22(29-3)12-23(10-19)30-4/h5-13H,14-16H2,1-4H3
InChIKey
RLACLNXCSSBIKS-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3,5-bis[(3,5-dimethoxyphenyl)methoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

502.0991 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.106376 212.2
[M+Na]+ 525.088318 221.3
[M-H]- 501.091824 223.8
[M+NH4]+ 520.132923 222.9
[M+K]+ 541.062258 211.5
[M+H-H2O]+ 485.096360 207.4
[M+HCOO]- 547.097301 231.9
[M+CH3COO]- 561.112951 236.4
[M+Na-2H]- 523.073766 213.2
[M]+ 502.09855142 240.3
[M]- 502.09964858 240.3
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