CID 5919576

Benzyl caffeate

Structural Information

Molecular Formula
C16H14O4
SMILES
C1=CC=C(C=C1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2/b9-7+
InChIKey
WWVKQTNONPWVEL-VQHVLOKHSA-N
Compound name
benzyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

124
Patents

270.0892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 160.5
[M+Na]+ 293.07842 167.4
[M-H]- 269.08192 164.7
[M+NH4]+ 288.12302 175.3
[M+K]+ 309.05236 163.0
[M+H-H2O]+ 253.08646 153.3
[M+HCOO]- 315.08740 181.5
[M+CH3COO]- 329.10305 191.5
[M+Na-2H]- 291.06387 164.0
[M]+ 270.08865 160.9
[M]- 270.08975 160.9
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