CID 124706944

5-(chloromethyl)-3,4-dihydro-1h-2-benzopyran

Structural Information

Molecular Formula

C₁₀H₁₁ClO

SMILES

C1COCC2=C1C(=CC=C2)CCl

InChI

InChI=1S/C10H11ClO/c11-6-8-2-1-3-9-7-12-5-4-10(8)9/h1-3H,4-7H2

InChIKey

JCVBDQNLPIIWIF-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-3,4-dihydro-1H-isochromene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 182.04984 Da
Monoisotopic Mass: 2.0
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]+	183.05712	135.0
[M+Na]+	205.03906	143.2
[M-H]-	181.04256	139.7
[M+NH4]+	200.08366	155.6
[M+K]+	221.01300	140.3
[M+H-H2O]+	165.04710	130.1
[M+HCOO]-	227.04804	151.0
[M+CH3COO]-	241.06369	148.6
[M+Na-2H]-	203.02451	143.6
[M]+	182.04929	135.6
[M]-	182.05039	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe