CID 380847

Nsc666586

Structural Information

Molecular Formula
C17H18O4
SMILES
C1=CC=C(C=C1)CCOC(=O)CCC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C17H18O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-6,8,12,18-19H,7,9-11H2
InChIKey
HRJHXJRZYZYNAT-UHFFFAOYSA-N
Compound name
2-phenylethyl 3-(3,4-dihydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

286.1205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 166.1
[M+Na]+ 309.10972 172.1
[M-H]- 285.11322 170.0
[M+NH4]+ 304.15432 180.2
[M+K]+ 325.08366 168.1
[M+H-H2O]+ 269.11776 158.5
[M+HCOO]- 331.11870 186.5
[M+CH3COO]- 345.13435 195.9
[M+Na-2H]- 307.09517 169.0
[M]+ 286.11995 167.6
[M]- 286.12105 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.