CID 5910817

Phenyl caffeate

Structural Information

Molecular Formula
C15H12O4
SMILES
C1=CC=C(C=C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C15H12O4/c16-13-8-6-11(10-14(13)17)7-9-15(18)19-12-4-2-1-3-5-12/h1-10,16-17H/b9-7+
InChIKey
LDBPIZIYTBIRPM-VQHVLOKHSA-N
Compound name
phenyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

858
References

568
Patents

256.07355 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.08083 155.9
[M+Na]+ 279.06277 163.3
[M-H]- 255.06627 160.3
[M+NH4]+ 274.10737 171.3
[M+K]+ 295.03671 159.1
[M+H-H2O]+ 239.07081 148.9
[M+HCOO]- 301.07175 177.2
[M+CH3COO]- 315.08740 188.5
[M+Na-2H]- 277.04822 159.9
[M]+ 256.07300 156.0
[M]- 256.07410 156.0
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