CID 8327

1-amino-5-chloroanthraquinone

Structural Information

Molecular Formula

C₁₄H₈ClNO₂

SMILES

C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C(=CC=C3)Cl

InChI

InChI=1S/C14H8ClNO2/c15-9-5-1-3-7-11(9)13(17)8-4-2-6-10(16)12(8)14(7)18/h1-6H,16H2

InChIKey

QIHMGEKACAOTPE-UHFFFAOYSA-N

Compound name

1-amino-5-chloroanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 237
Patents: 257.02435 Da
Monoisotopic Mass: 3.4
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]+	258.031626	152.1
[M+Na]+	280.013568	164.2
[M-H]-	256.017074	157.9
[M+NH4]+	275.058173	172.2
[M+K]+	295.987508	157.8
[M+H-H2O]+	240.021610	146.7
[M+HCOO]-	302.022551	169.8
[M+CH3COO]-	316.038201	165.6
[M+Na-2H]-	277.999016	158.4
[M]+	257.02380142	153.9
[M]-	257.02489858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe