CID 4471188

Acetyl dithranol

Structural Information

Molecular Formula

C₁₆H₁₂O₅

SMILES

C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC(=C3O)CC(=O)O

InChI

InChI=1S/C16H12O5/c17-11-3-1-2-8-6-9-4-5-10(7-12(18)19)15(20)14(9)16(21)13(8)11/h1-5,17,20H,6-7H2,(H,18,19)

InChIKey

IXLRLZOYKJERRA-UHFFFAOYSA-N

Compound name

2-(1,8-dihydroxy-9-oxo-10H-anthracen-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 27
Patents: 284.06848 Da
Monoisotopic Mass: 2.7
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]+	285.07576	159.3
[M+Na]+	307.05770	168.3
[M-H]-	283.06120	161.5
[M+NH4]+	302.10230	175.4
[M+K]+	323.03164	163.8
[M+H-H2O]+	267.06574	153.4
[M+HCOO]-	329.06668	175.3
[M+CH3COO]-	343.08233	196.9
[M+Na-2H]-	305.04315	163.6
[M]+	284.06793	159.5
[M]-	284.06903	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe