CID 344311

2-(chloromethyl)anthraquinone

Structural Information

Molecular Formula

C₁₅H₉ClO₂

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)CCl

InChI

InChI=1S/C15H9ClO2/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-7H,8H2

InChIKey

NVUYDKYMEMGYFP-UHFFFAOYSA-N

Compound name

2-(chloromethyl)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 66
Patents: 256.0291 Da
Monoisotopic Mass: 4.0
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]+	257.036376	151.6
[M+Na]+	279.018318	163.2
[M-H]-	255.021824	157.5
[M+NH4]+	274.062923	172.1
[M+K]+	294.992258	156.9
[M+H-H2O]+	239.026360	145.9
[M+HCOO]-	301.027301	168.6
[M+CH3COO]-	315.042951	165.2
[M+Na-2H]-	277.003766	158.7
[M]+	256.02855142	154.9
[M]-	256.02964858	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe