CID 83523

1-amino-4-(phenylthio)anthraquinone

Structural Information

Molecular Formula

C₂₀H₁₃NO₂S

SMILES

C1=CC=C(C=C1)SC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C20H13NO2S/c21-15-10-11-16(24-12-6-2-1-3-7-12)18-17(15)19(22)13-8-4-5-9-14(13)20(18)23/h1-11H,21H2

InChIKey

LTOKWJHRFGVTLE-UHFFFAOYSA-N

Compound name

1-amino-4-phenylsulfanylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 331.0667 Da
Monoisotopic Mass: 4.8
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]+	332.073976	173.6
[M+Na]+	354.055918	183.5
[M-H]-	330.059424	181.9
[M+NH4]+	349.100523	189.6
[M+K]+	370.029858	176.3
[M+H-H2O]+	314.063960	165.6
[M+HCOO]-	376.064901	190.0
[M+CH3COO]-	390.080551	184.9
[M+Na-2H]-	352.041366	177.8
[M]+	331.06615142	175.0
[M]-	331.06724858	175.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe