CID 8513

1,5-diaminoanthraquinone

Structural Information

Molecular Formula

C₁₄H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6H,15-16H2

InChIKey

VWBVCOPVKXNMMZ-UHFFFAOYSA-N

Compound name

1,5-diaminoanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 15
References: 2975
Patents: 238.07423 Da
Monoisotopic Mass: 2.6
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]+	239.081506	149.1
[M+Na]+	261.063448	159.5
[M-H]-	237.066954	154.6
[M+NH4]+	256.108053	168.4
[M+K]+	277.037388	154.5
[M+H-H2O]+	221.071490	142.6
[M+HCOO]-	283.072431	171.6
[M+CH3COO]-	297.088081	162.1
[M+Na-2H]-	259.048896	155.4
[M]+	238.07368142	147.0
[M]-	238.07477858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe