CID 380595

Nsc666252

Structural Information

Molecular Formula
C19H16O4
SMILES
C1=CC=C(C=C1)CCOC(=O)C2=CC3=C(C=C2)C(=C(C=C3)O)O
InChI
InChI=1S/C19H16O4/c20-17-9-7-14-12-15(6-8-16(14)18(17)21)19(22)23-11-10-13-4-2-1-3-5-13/h1-9,12,20-21H,10-11H2
InChIKey
OFPFJSWYCBDRHK-UHFFFAOYSA-N
Compound name
2-phenylethyl 5,6-dihydroxynaphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

308.10486 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11214 170.3
[M+Na]+ 331.09408 177.5
[M-H]- 307.09758 175.4
[M+NH4]+ 326.13868 184.5
[M+K]+ 347.06802 172.7
[M+H-H2O]+ 291.10212 162.3
[M+HCOO]- 353.10306 189.6
[M+CH3COO]- 367.11871 201.1
[M+Na-2H]- 329.07953 174.7
[M]+ 308.10431 171.5
[M]- 308.10541 171.5
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