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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12778 169.7
[M+Na]+ 321.10972 175.7
[M-H]- 297.11322 173.5
[M+NH4]+ 316.15432 183.3
[M+K]+ 337.08366 170.8
[M+H-H2O]+ 281.11776 162.0
[M+HCOO]- 343.11870 190.0
[M+CH3COO]- 357.13435 197.5
[M+Na-2H]- 319.09517 172.1
[M]+ 298.11995 170.8
[M]- 298.12105 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.