CID 219294

5394-71-8

Structural Information

Molecular Formula
C25H20O4
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)CCCC3=C(C4=CC=CC=C4C(=O)C3=O)O
InChI
InChI=1S/C25H20O4/c26-23-20-10-4-5-11-21(20)24(27)25(28)22(23)12-6-7-17-13-15-19(16-14-17)29-18-8-2-1-3-9-18/h1-5,8-11,13-16,26H,6-7,12H2
InChIKey
JVLITVTWAJLEKW-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-(4-phenoxyphenyl)propyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

384.13617 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14345 192.6
[M+Na]+ 407.12539 200.0
[M-H]- 383.12889 201.7
[M+NH4]+ 402.16999 203.9
[M+K]+ 423.09933 193.6
[M+H-H2O]+ 367.13343 182.2
[M+HCOO]- 429.13437 212.0
[M+CH3COO]- 443.15002 202.3
[M+Na-2H]- 405.11084 195.1
[M]+ 384.13562 194.0
[M]- 384.13672 194.0
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