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]+ 374.038646 177.7
[M+Na]+ 396.020588 187.9
[M-H]- 372.024094 187.3
[M+NH4]+ 391.065193 194.3
[M+K]+ 411.994528 175.8
[M+H-H2O]+ 356.028630 175.4
[M+HCOO]- 418.029571 196.7
[M+CH3COO]- 432.045221 216.0
[M+Na-2H]- 394.006036 182.2
[M]+ 373.03082142 196.4
[M]- 373.03191858 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.