CID 735452

4-[(4-bromobenzyl)oxy]-3-methoxybenzaldehyde

Structural Information

Molecular Formula
C15H13BrO3
SMILES
COC1=C(C=CC(=C1)C=O)OCC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H13BrO3/c1-18-15-8-12(9-17)4-7-14(15)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3
InChIKey
JXNATVTYSLOUDG-UHFFFAOYSA-N
Compound name
4-[(4-bromophenyl)methoxy]-3-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

320.00482 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.01210 162.5
[M+Na]+ 342.99404 174.1
[M-H]- 318.99754 171.9
[M+NH4]+ 338.03864 180.8
[M+K]+ 358.96798 163.0
[M+H-H2O]+ 303.00208 161.2
[M+HCOO]- 365.00302 184.6
[M+CH3COO]- 379.01867 202.8
[M+Na-2H]- 340.97949 168.7
[M]+ 320.00427 185.0
[M]- 320.00537 185.0
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