CID 5281790

Prenyl caffeate

Structural Information

Molecular Formula
C14H16O4
SMILES
CC(=CCOC(=O)/C=C/C1=CC(=C(C=C1)O)O)C
InChI
InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
InChIKey
TTYOHMFLCXENHR-GQCTYLIASA-N
Compound name
3-methylbut-2-enyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

38
Patents

248.10486 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 156.3
[M+Na]+ 271.09408 163.0
[M-H]- 247.09758 157.2
[M+NH4]+ 266.13868 172.4
[M+K]+ 287.06802 159.5
[M+H-H2O]+ 231.10212 150.5
[M+HCOO]- 293.10306 175.7
[M+CH3COO]- 307.11871 189.0
[M+Na-2H]- 269.07953 157.1
[M]+ 248.10431 157.2
[M]- 248.10541 157.2
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