CID 126522

10-propionyl dithranol

Structural Information

Molecular Formula

C₁₇H₁₄O₄

SMILES

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

InChI

InChI=1S/C17H14O4/c1-2-11(18)14-9-5-3-7-12(19)15(9)17(21)16-10(14)6-4-8-13(16)20/h3-8,14,19-20H,2H2,1H3

InChIKey

KRTYVWKREPCSNP-UHFFFAOYSA-N

Compound name

1,8-dihydroxy-10-propanoyl-10H-anthracen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 16
Patents: 282.0892 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]+	283.09648	161.9
[M+Na]+	305.07842	176.0
[M+NH4]+	300.12302	169.8
[M+K]+	321.05236	169.4
[M-H]-	281.08192	163.9
[M+Na-2H]-	303.06387	166.2
[M]+	282.08865	164.5
[M]-	282.08975	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe