CID 12362486

P-coumaryl p-coumarate

Structural Information

Molecular Formula
C18H16O4
SMILES
C1=CC(=CC=C1/C=C/COC(=O)/C=C/C2=CC=C(C=C2)O)O
InChI
InChI=1S/C18H16O4/c19-16-8-3-14(4-9-16)2-1-13-22-18(21)12-7-15-5-10-17(20)11-6-15/h1-12,19-20H,13H2/b2-1+,12-7+
InChIKey
AMABNLPAOLRCOD-BRPQVOEQSA-N
Compound name
[(E)-3-(4-hydroxyphenyl)prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

296.10486 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.112136 168.7
[M+Na]+ 319.094078 175.1
[M-H]- 295.097584 172.6
[M+NH4]+ 314.138683 182.4
[M+K]+ 335.068018 169.6
[M+H-H2O]+ 279.102120 161.1
[M+HCOO]- 341.103061 189.2
[M+CH3COO]- 355.118711 196.1
[M+Na-2H]- 317.079526 171.1
[M]+ 296.10431142 169.0
[M]- 296.10540858 169.0
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