CID 461469

2-bromo-3-(4-ethoxyanilino)-4a,8a-dihydronaphthalene-1,4-dione

Structural Information

Molecular Formula
C18H16BrNO3
SMILES
CCOC1=CC=C(C=C1)NC2=C(C(=O)C3C=CC=CC3C2=O)Br
InChI
InChI=1S/C18H16BrNO3/c1-2-23-12-9-7-11(8-10-12)20-16-15(19)17(21)13-5-3-4-6-14(13)18(16)22/h3-10,13-14,20H,2H2,1H3
InChIKey
JQKUAVHUTFMGIV-UHFFFAOYSA-N
Compound name
2-bromo-3-(4-ethoxyanilino)-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.03137 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.03865 177.7
[M+Na]+ 396.02059 187.9
[M-H]- 372.02409 187.3
[M+NH4]+ 391.06519 194.3
[M+K]+ 411.99453 175.8
[M+H-H2O]+ 356.02863 175.4
[M+HCOO]- 418.02957 196.7
[M+CH3COO]- 432.04522 216.0
[M+Na-2H]- 394.00604 182.2
[M]+ 373.03082 196.4
[M]- 373.03192 196.4
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.