CID 65004846

4-(bromomethyl)-4-[(methylsulfanyl)methyl]oxane

Structural Information

Molecular Formula

C₈H₁₅BrOS

SMILES

CSCC1(CCOCC1)CBr

InChI

InChI=1S/C8H15BrOS/c1-11-7-8(6-9)2-4-10-5-3-8/h2-7H2,1H3

InChIKey

SQRLJOYSVVUYBW-UHFFFAOYSA-N

Compound name

4-(bromomethyl)-4-(methylsulfanylmethyl)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.0027 Da
Monoisotopic Mass: 2.1
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]+	239.009976	136.8
[M+Na]+	260.991918	146.3
[M-H]-	236.995424	143.2
[M+NH4]+	256.036523	159.4
[M+K]+	276.965858	137.1
[M+H-H2O]+	220.999960	138.4
[M+HCOO]-	283.000901	149.9
[M+CH3COO]-	297.016551	185.2
[M+Na-2H]-	258.977366	143.5
[M]+	238.00215142	155.5
[M]-	238.00324858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.