CID 35758

Danitracen

Structural Information

Molecular Formula

C₂₀H₂₁NO

SMILES

CN1CCC(=C2C3=CC=CC=C3C(C4=CC=CC=C42)O)CC1

InChI

InChI=1S/C20H21NO/c1-21-12-10-14(11-13-21)19-15-6-2-4-8-17(15)20(22)18-9-5-3-7-16(18)19/h2-9,20,22H,10-13H2,1H3

InChIKey

HLBRHTFSMMEHPK-UHFFFAOYSA-N

Compound name

10-(1-methylpiperidin-4-ylidene)-9H-anthracen-9-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 41
Patents: 291.16232 Da
Monoisotopic Mass: 3.1
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]+	292.16960	169.7
[M+Na]+	314.15154	175.8
[M-H]-	290.15504	174.4
[M+NH4]+	309.19614	184.9
[M+K]+	330.12548	168.7
[M+H-H2O]+	274.15958	160.4
[M+HCOO]-	336.16052	183.1
[M+CH3COO]-	350.17617	179.1
[M+Na-2H]-	312.13699	173.1
[M]+	291.16177	163.1
[M]-	291.16287	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe