CID 5468518

Nsc671183

Structural Information

Molecular Formula
C21H18O4
SMILES
C1=CC=C2C=C(C=CC2=C1)CCOC(=O)/C=C/C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C21H18O4/c22-19-9-6-15(14-20(19)23)7-10-21(24)25-12-11-16-5-8-17-3-1-2-4-18(17)13-16/h1-10,13-14,22-23H,11-12H2/b10-7+
InChIKey
ZGKHGLDXKKYROF-JXMROGBWSA-N
Compound name
2-naphthalen-2-ylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

334.1205 Da
Monoisotopic Mass

5.5
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