CID 44571587

Chembl480927

Structural Information

Molecular Formula
C18H17BrO4
SMILES
COC1=C(C(=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)Br)O
InChI
InChI=1S/C18H17BrO4/c1-22-16-12-14(11-15(19)18(16)21)7-8-17(20)23-10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3/b8-7+
InChIKey
WMDPELMZFUPRCA-BQYQJAHWSA-N
Compound name
2-phenylethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.031 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.03828 178.9
[M+Na]+ 399.02022 188.6
[M-H]- 375.02372 186.5
[M+NH4]+ 394.06482 194.1
[M+K]+ 414.99416 176.5
[M+H-H2O]+ 359.02826 177.0
[M+HCOO]- 421.02920 197.9
[M+CH3COO]- 435.04485 209.6
[M+Na-2H]- 397.00567 181.8
[M]+ 376.03045 200.4
[M]- 376.03155 200.4
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.