CID 461470

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

Structural Information

Molecular Formula
C16H13BrN2O2
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NC3=CC=CC(=C3)N)Br
InChI
InChI=1S/C16H13BrN2O2/c17-13-14(19-10-5-3-4-9(18)8-10)16(21)12-7-2-1-6-11(12)15(13)20/h1-8,11-12,19H,18H2
InChIKey
CWBMEMXKIKAPHH-UHFFFAOYSA-N
Compound name
2-(3-aminoanilino)-3-bromo-4a,8a-dihydronaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.01605 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02333 170.1
[M+Na]+ 367.00527 180.4
[M-H]- 343.00877 179.4
[M+NH4]+ 362.04987 187.3
[M+K]+ 382.97921 167.4
[M+H-H2O]+ 327.01331 167.8
[M+HCOO]- 389.01425 189.9
[M+CH3COO]- 403.02990 212.7
[M+Na-2H]- 364.99072 175.0
[M]+ 344.01550 185.3
[M]- 344.01660 185.3
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.