CID 52591

73816-83-8

Structural Information

Molecular Formula

C₁₂H₉ClO₃

SMILES

C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)CCO

InChI

InChI=1S/C12H9ClO3/c13-10-9(5-6-14)11(15)7-3-1-2-4-8(7)12(10)16/h1-4,14H,5-6H2

InChIKey

LTJOCZQFODMSNN-UHFFFAOYSA-N

Compound name

2-chloro-3-(2-hydroxyethyl)naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.02402 Da
Monoisotopic Mass: 2.1
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]+	237.03130	145.6
[M+Na]+	259.01324	160.6
[M+NH4]+	254.05784	154.4
[M+K]+	274.98718	153.1
[M-H]-	235.01674	147.8
[M+Na-2H]-	256.99869	151.5
[M]+	236.02347	148.7
[M]-	236.02457	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe