CID 210012

20844-83-1

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₃

SMILES

COCCCN1C2=CC(=C(C=C2OC1=O)Cl)Cl

InChI

InChI=1S/C11H11Cl2NO3/c1-16-4-2-3-14-9-5-7(12)8(13)6-10(9)17-11(14)15/h5-6H,2-4H2,1H3

InChIKey

VPPSCPRHYMFSKA-UHFFFAOYSA-N

Compound name

5,6-dichloro-3-(3-methoxypropyl)-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.0116 Da
Monoisotopic Mass: 2.8
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]+	276.018876	154.4
[M+Na]+	298.000818	168.1
[M-H]-	274.004324	158.7
[M+NH4]+	293.045423	173.1
[M+K]+	313.974758	163.6
[M+H-H2O]+	258.008860	149.5
[M+HCOO]-	320.009801	168.9
[M+CH3COO]-	334.025451	195.4
[M+Na-2H]-	295.986266	159.6
[M]+	275.01105142	165.0
[M]-	275.01214858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.