CID 5281787

Caffeic acid phenethyl ester

Structural Information

Molecular Formula
C17H16O4
SMILES
C1=CC=C(C=C1)CCOC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKey
SWUARLUWKZWEBQ-VQHVLOKHSA-N
Compound name
2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1143
References

7720
Patents

284.10486 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 165.1
[M+Na]+ 307.09408 171.5
[M-H]- 283.09758 169.1
[M+NH4]+ 302.13868 179.3
[M+K]+ 323.06802 166.9
[M+H-H2O]+ 267.10212 157.6
[M+HCOO]- 329.10306 185.7
[M+CH3COO]- 343.11871 194.5
[M+Na-2H]- 305.07953 168.0
[M]+ 284.10431 165.8
[M]- 284.10541 165.8
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