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]+ 326.13868 173.9
[M+Na]+ 348.12062 181.0
[M-H]- 324.12412 180.2
[M+NH4]+ 343.16522 188.1
[M+K]+ 364.09456 176.4
[M+H-H2O]+ 308.12866 165.7
[M+HCOO]- 370.12960 194.0
[M+CH3COO]- 384.14525 210.9
[M+Na-2H]- 346.10607 177.2
[M]+ 325.13085 174.4
[M]- 325.13195 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.