CID 2780137

8-chloromethyl-6-fluoro-4h-benzo[1,3]dioxine

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

C1C2=C(C(=CC(=C2)F)CCl)OCO1

InChI

InChI=1S/C9H8ClFO2/c10-3-6-1-8(11)2-7-4-12-5-13-9(6)7/h1-2H,3-5H2

InChIKey

FMONGDHUPLQOCP-UHFFFAOYSA-N

Compound name

8-(chloromethyl)-6-fluoro-4H-1,3-benzodioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 202.01968 Da
Monoisotopic Mass: 1.9
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]+	203.026956	136.8
[M+Na]+	225.008898	146.5
[M-H]-	201.012404	141.3
[M+NH4]+	220.053503	155.6
[M+K]+	240.982838	145.0
[M+H-H2O]+	185.016940	131.1
[M+HCOO]-	247.017881	151.4
[M+CH3COO]-	261.033531	150.6
[M+Na-2H]-	222.994346	145.5
[M]+	202.01913142	138.5
[M]-	202.02022858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe