CID 112840

62418-35-3

Structural Information

Molecular Formula

C₁₇H₁₅NO₅

SMILES

COCCNC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O

InChI

InChI=1S/C17H15NO5/c1-23-7-6-18-11-8-12(19)13-14(17(11)22)16(21)10-5-3-2-4-9(10)15(13)20/h2-5,8,18-19,22H,6-7H2,1H3

InChIKey

OWPAMDNNHHBXRM-UHFFFAOYSA-N

Compound name

1,4-dihydroxy-2-(2-methoxyethylamino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 313.09503 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]+	314.102306	167.1
[M+Na]+	336.084248	176.3
[M-H]-	312.087754	170.6
[M+NH4]+	331.128853	182.7
[M+K]+	352.058188	172.0
[M+H-H2O]+	296.092290	160.2
[M+HCOO]-	358.093231	186.2
[M+CH3COO]-	372.108881	207.8
[M+Na-2H]-	334.069696	172.3
[M]+	313.09448142	169.8
[M]-	313.09557858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe