CID 5922182

Nsc666589

Structural Information

Molecular Formula

C₁₈H₁₈O₄

SMILES

C1=CC=C(C=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)O

InChI

InChI=1S/C18H18O4/c19-16-10-8-15(13-17(16)20)9-11-18(21)22-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,13,19-20H,4,7,12H2/b11-9+

InChIKey

RUTDTHOYUUOTNF-PKNBQFBNSA-N

Compound name

3-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 22
Patents: 298.1205 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.127776	169.7
[M+Na]+	321.109718	175.7
[M-H]-	297.113224	173.5
[M+NH4]+	316.154323	183.3
[M+K]+	337.083658	170.8
[M+H-H2O]+	281.117760	162.0
[M+HCOO]-	343.118701	190.0
[M+CH3COO]-	357.134351	197.5
[M+Na-2H]-	319.095166	172.1
[M]+	298.11995142	170.8
[M]-	298.12104858	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe