CID 80636

2-amino-3-bromoanthraquinone

Structural Information

Molecular Formula

C₁₄H₈BrNO₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC(=C(C=C3C2=O)Br)N

InChI

InChI=1S/C14H8BrNO2/c15-11-5-9-10(6-12(11)16)14(18)8-4-2-1-3-7(8)13(9)17/h1-6H,16H2

InChIKey

CLWMYQQCXBSIBF-UHFFFAOYSA-N

Compound name

2-amino-3-bromoanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 197
Patents: 300.97385 Da
Monoisotopic Mass: 2.9
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]+	301.981126	157.5
[M+Na]+	323.963068	170.7
[M-H]-	299.966574	165.5
[M+NH4]+	319.007673	178.2
[M+K]+	339.937008	158.1
[M+H-H2O]+	283.971110	156.8
[M+HCOO]-	345.972051	176.9
[M+CH3COO]-	359.987701	172.0
[M+Na-2H]-	321.948516	164.7
[M]+	300.97330142	175.3
[M]-	300.97439858	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe