CID 502603

2-[3-(4-fluorophenyl)propyl]-3-hydroxy-naphthalene-1,4-dione

Structural Information

Molecular Formula
C19H15FO3
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCCC3=CC=C(C=C3)F)O
InChI
InChI=1S/C19H15FO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,21H,3-4,7H2
InChIKey
YBZLBAKZLCAYNH-UHFFFAOYSA-N
Compound name
3-[3-(4-fluorophenyl)propyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.10052 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10780 169.7
[M+Na]+ 333.08974 179.1
[M-H]- 309.09324 175.1
[M+NH4]+ 328.13434 185.1
[M+K]+ 349.06368 173.0
[M+H-H2O]+ 293.09778 161.0
[M+HCOO]- 355.09872 189.0
[M+CH3COO]- 369.11437 205.8
[M+Na-2H]- 331.07519 172.6
[M]+ 310.09997 169.7
[M]- 310.10107 169.7
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

No patent data available for this compound.