CID 44571555

Chembl480748

Structural Information

Molecular Formula
C18H17ClO4
SMILES
COC1=C(C(=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)Cl)O
InChI
InChI=1S/C18H17ClO4/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
SILXDQNQGJPDTM-BQYQJAHWSA-N
Compound name
2-phenylethyl (E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.08154 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08882 174.5
[M+Na]+ 355.07076 182.7
[M-H]- 331.07426 180.0
[M+NH4]+ 350.11536 188.8
[M+K]+ 371.04470 177.0
[M+H-H2O]+ 315.07880 167.6
[M+HCOO]- 377.07974 191.8
[M+CH3COO]- 391.09539 204.7
[M+Na-2H]- 353.05621 176.4
[M]+ 332.08099 180.2
[M]- 332.08209 180.2
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.