CID 21128746

Diacetural

Structural Information

Molecular Formula

C₉H₇ClN₂O₂

SMILES

CC(=O)NC1=NC2=C(O1)C=CC(=C2)Cl

InChI

InChI=1S/C9H7ClN2O2/c1-5(13)11-9-12-7-4-6(10)2-3-8(7)14-9/h2-4H,1H3,(H,11,12,13)

InChIKey

KJWKUGSOUVKQOJ-UHFFFAOYSA-N

Compound name

N-(5-chloro-1,3-benzoxazol-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 210.0196 Da
Monoisotopic Mass: 2.3
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]+	211.02688	139.5
[M+Na]+	233.00882	153.6
[M+NH4]+	228.05342	148.1
[M+K]+	248.98276	149.3
[M-H]-	209.01232	142.7
[M+Na-2H]-	230.99427	145.8
[M]+	210.01905	142.7
[M]-	210.02015	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe