CID 5317238

Ethyl caffeate

Structural Information

Molecular Formula
C11H12O4
SMILES
CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKey
WDKYDMULARNCIS-GQCTYLIASA-N
Compound name
ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

59
References

470
Patents

208.07356 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 143.6
[M+Na]+ 231.06278 151.5
[M-H]- 207.06628 144.9
[M+NH4]+ 226.10738 161.5
[M+K]+ 247.03672 148.8
[M+H-H2O]+ 191.07082 138.2
[M+HCOO]- 253.07176 164.8
[M+CH3COO]- 267.08741 180.5
[M+Na-2H]- 229.04823 147.2
[M]+ 208.07301 144.9
[M]- 208.07411 144.9
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