CID 15840729

207552-70-3

Structural Information

Molecular Formula

C₉H₈ClNO₂

SMILES

CN1C2=C(C=C(C=C2)CCl)OC1=O

InChI

InChI=1S/C9H8ClNO2/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5H2,1H3

InChIKey

RPTVGPBAVWDIEM-UHFFFAOYSA-N

Compound name

6-(chloromethyl)-3-methyl-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 197.02435 Da
Monoisotopic Mass: 1.7
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]+	198.03163	134.5
[M+Na]+	220.01357	150.7
[M+NH4]+	215.05817	143.8
[M+K]+	235.98751	145.4
[M-H]-	196.01707	137.8
[M+Na-2H]-	217.99902	141.3
[M]+	197.02380	138.2
[M]-	197.02490	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe