CID 137935529

Methyl 4-(chloromethyl)oxane-4-carboxylate

Structural Information

Molecular Formula

C₈H₁₃ClO₃

SMILES

COC(=O)C1(CCOCC1)CCl

InChI

InChI=1S/C8H13ClO3/c1-11-7(10)8(6-9)2-4-12-5-3-8/h2-6H2,1H3

InChIKey

FTHZHSMSZAGZDJ-UHFFFAOYSA-N

Compound name

methyl 4-(chloromethyl)oxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.05533 Da
Monoisotopic Mass: 0.8
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]+	193.062606	138.0
[M+Na]+	215.044548	144.4
[M-H]-	191.048054	141.7
[M+NH4]+	210.089153	158.8
[M+K]+	231.018488	144.1
[M+H-H2O]+	175.052590	134.1
[M+HCOO]-	237.053531	153.0
[M+CH3COO]-	251.069181	178.1
[M+Na-2H]-	213.029996	144.4
[M]+	192.05478142	139.0
[M]-	192.05587858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.