CID 58939415

Chembl4062364

Structural Information

Molecular Formula
C19H20O4
SMILES
CC1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC
InChI
InChI=1S/C19H20O4/c1-14-3-5-15(6-4-14)11-12-23-19(21)10-8-16-7-9-17(20)18(13-16)22-2/h3-10,13,20H,11-12H2,1-2H3/b10-8+
InChIKey
VHKDKPXBXHXUNM-CSKARUKUSA-N
Compound name
2-(4-methylphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

312.13617 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.14345 173.5
[M+Na]+ 335.12539 180.4
[M-H]- 311.12889 178.8
[M+NH4]+ 330.16999 187.5
[M+K]+ 351.09933 176.3
[M+H-H2O]+ 295.13343 165.5
[M+HCOO]- 357.13437 194.9
[M+CH3COO]- 371.15002 204.1
[M+Na-2H]- 333.11084 175.1
[M]+ 312.13562 177.2
[M]- 312.13672 177.2
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

patents stripe