CID 502606

2-hydroxy-3-[2-(4-phenoxyphenyl)ethyl]naphthalene-1,4-dione

Structural Information

Molecular Formula
C24H18O4
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C24H18O4/c25-22-19-8-4-5-9-20(19)23(26)24(27)21(22)15-12-16-10-13-18(14-11-16)28-17-6-2-1-3-7-17/h1-11,13-14,25H,12,15H2
InChIKey
RUEXSUPRLYYHCS-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[2-(4-phenoxyphenyl)ethyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

370.1205 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12778 188.1
[M+Na]+ 393.10972 195.9
[M-H]- 369.11322 197.4
[M+NH4]+ 388.15432 200.0
[M+K]+ 409.08366 189.7
[M+H-H2O]+ 353.11776 177.9
[M+HCOO]- 415.11870 207.8
[M+CH3COO]- 429.13435 198.2
[M+Na-2H]- 391.09517 191.1
[M]+ 370.11995 189.2
[M]- 370.12105 189.2
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