CID 82420

10165-31-8

Structural Information

Molecular Formula

C₁₄H₉BrN₂O₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3N)Br)N

InChI

InChI=1S/C14H9BrN2O2/c15-8-5-9(16)10-11(12(8)17)14(19)7-4-2-1-3-6(7)13(10)18/h1-5H,16-17H2

InChIKey

IEWDGUMBUFXBCC-UHFFFAOYSA-N

Compound name

1,4-diamino-2-bromoanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 315.98474 Da
Monoisotopic Mass: 3.3
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]+	316.99202	161.8
[M+Na]+	338.97396	174.8
[M-H]-	314.97746	169.4
[M+NH4]+	334.01856	181.4
[M+K]+	354.94790	161.7
[M+H-H2O]+	298.98200	160.4
[M+HCOO]-	360.98294	181.3
[M+CH3COO]-	374.99859	175.6
[M+Na-2H]-	336.95941	167.6
[M]+	315.98419	178.3
[M]-	315.98529	178.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe