CID 35729

31080-68-9

Structural Information

Molecular Formula

C₈H₆ClNO₂

SMILES

COC1=NC2=C(O1)C=CC(=C2)Cl

InChI

InChI=1S/C8H6ClNO2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3

InChIKey

SCYNFLAVUZUFTM-UHFFFAOYSA-N

Compound name

5-chloro-2-methoxy-1,3-benzoxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 183.00871 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]+	184.015986	131.1
[M+Na]+	205.997928	144.1
[M-H]-	182.001434	136.0
[M+NH4]+	201.042533	152.8
[M+K]+	221.971868	141.7
[M+H-H2O]+	166.005970	126.1
[M+HCOO]-	228.006911	151.7
[M+CH3COO]-	242.022561	146.9
[M+Na-2H]-	203.983376	140.4
[M]+	183.00816142	138.4
[M]-	183.00925858	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe