CID 853047

Ethyl 4-[(4-bromophenoxy)methyl]benzoate

Structural Information

Molecular Formula
C16H15BrO3
SMILES
CCOC(=O)C1=CC=C(C=C1)COC2=CC=C(C=C2)Br
InChI
InChI=1S/C16H15BrO3/c1-2-19-16(18)13-5-3-12(4-6-13)11-20-15-9-7-14(17)8-10-15/h3-10H,2,11H2,1H3
InChIKey
SQKAMYGIWSHLFC-UHFFFAOYSA-N
Compound name
ethyl 4-[(4-bromophenoxy)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.02045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.02773 168.4
[M+Na]+ 357.00967 178.5
[M-H]- 333.01317 177.3
[M+NH4]+ 352.05427 185.8
[M+K]+ 372.98361 167.5
[M+H-H2O]+ 317.01771 166.9
[M+HCOO]- 379.01865 189.2
[M+CH3COO]- 393.03430 204.6
[M+Na-2H]- 354.99512 173.5
[M]+ 334.01990 190.1
[M]- 334.02100 190.1
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

No patent data available for this compound.