CID 461475

2-[(4-ethoxyphenyl)methylamino]-3-hydroxy-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C19H19NO4
SMILES
CCOC1=CC=C(C=C1)CNC2=C(C(=O)C3C=CC=CC3C2=O)O
InChI
InChI=1S/C19H19NO4/c1-2-24-13-9-7-12(8-10-13)11-20-16-17(21)14-5-3-4-6-15(14)18(22)19(16)23/h3-10,14-15,20,23H,2,11H2,1H3
InChIKey
JCQBSVORLVDHBN-UHFFFAOYSA-N
Compound name
2-[(4-ethoxyphenyl)methylamino]-3-hydroxy-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1314 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.138676 173.9
[M+Na]+ 348.120618 181.0
[M-H]- 324.124124 180.2
[M+NH4]+ 343.165223 188.1
[M+K]+ 364.094558 176.4
[M+H-H2O]+ 308.128660 165.7
[M+HCOO]- 370.129601 194.0
[M+CH3COO]- 384.145251 210.9
[M+Na-2H]- 346.106066 177.2
[M]+ 325.13085142 174.4
[M]- 325.13194858 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.