CID 502601

2-hydroxy-3-[4-(p-tolyl)butyl]naphthalene-1,4-dione

Structural Information

Molecular Formula
C21H20O3
SMILES
CC1=CC=C(C=C1)CCCCC2=C(C3=CC=CC=C3C(=O)C2=O)O
InChI
InChI=1S/C21H20O3/c1-14-10-12-15(13-11-14)6-2-3-9-18-19(22)16-7-4-5-8-17(16)20(23)21(18)24/h4-5,7-8,10-13,22H,2-3,6,9H2,1H3
InChIKey
GRXMXORLVFEPRE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[4-(4-methylphenyl)butyl]naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.14124 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14852 175.5
[M+Na]+ 343.13046 183.9
[M-H]- 319.13396 181.9
[M+NH4]+ 338.17506 190.5
[M+K]+ 359.10440 177.9
[M+H-H2O]+ 303.13850 167.4
[M+HCOO]- 365.13944 195.2
[M+CH3COO]- 379.15509 209.1
[M+Na-2H]- 341.11591 178.0
[M]+ 320.14069 177.2
[M]- 320.14179 177.2
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

No patent data available for this compound.