CID 5468519

Nsc671184

Structural Information

Molecular Formula
C21H18O4
SMILES
C1=CC=C2C(=C1)C=CC=C2CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C21H18O4/c22-19-10-8-15(14-20(19)23)9-11-21(24)25-13-12-17-6-3-5-16-4-1-2-7-18(16)17/h1-11,14,22-23H,12-13H2/b11-9+
InChIKey
VFBDUQDKOJTRNI-PKNBQFBNSA-N
Compound name
2-naphthalen-1-ylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

334.1205 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12778 178.6
[M+Na]+ 357.10972 185.3
[M-H]- 333.11322 183.3
[M+NH4]+ 352.15432 191.7
[M+K]+ 373.08366 179.5
[M+H-H2O]+ 317.11776 170.3
[M+HCOO]- 379.11870 197.4
[M+CH3COO]- 393.13435 205.6
[M+Na-2H]- 355.09517 181.9
[M]+ 334.11995 179.7
[M]- 334.12105 179.7
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