CID 8320

1-amino-2-bromo-4-hydroxyanthraquinone

Structural Information

Molecular Formula

C₁₄H₈BrNO₃

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)Br)N

InChI

InChI=1S/C14H8BrNO3/c15-8-5-9(17)10-11(12(8)16)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2

InChIKey

MSSQDESMUMSQEN-UHFFFAOYSA-N

Compound name

1-amino-2-bromo-4-hydroxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 593
Patents: 316.96875 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.97603	160.7
[M+Na]+	339.95797	173.9
[M-H]-	315.96147	167.6
[M+NH4]+	335.00257	180.1
[M+K]+	355.93191	161.3
[M+H-H2O]+	299.96601	160.0
[M+HCOO]-	361.96695	178.6
[M+CH3COO]-	375.98260	204.8
[M+Na-2H]-	337.94342	166.8
[M]+	316.96820	178.4
[M]-	316.96930	178.4

Literature stripe

literature stripe

Patent stripe

patents stripe