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

literature stripe

Patent stripe

patents stripe