CID 72754

5397-78-4

Structural Information

Molecular Formula

C₁₂H₈ClNO₃

SMILES

CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)Cl

InChI

InChI=1S/C12H8ClNO3/c1-6(15)14-10-9(13)11(16)7-4-2-3-5-8(7)12(10)17/h2-5H,1H3,(H,14,15)

InChIKey

OMXMYDUYAUOFRX-UHFFFAOYSA-N

Compound name

N-(3-chloro-1,4-dioxonaphthalen-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 42
Patents: 249.01927 Da
Monoisotopic Mass: 0.8
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]+	250.02655	148.8
[M+Na]+	272.00849	162.8
[M+NH4]+	267.05309	157.0
[M+K]+	287.98243	156.1
[M-H]-	248.01199	151.2
[M+Na-2H]-	269.99394	154.5
[M]+	249.01872	151.7
[M]-	249.01982	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe