CID 62996404

4-[(2-bromoethyl)sulfanyl]oxane

Structural Information

Molecular Formula

C₇H₁₃BrOS

SMILES

C1COCCC1SCCBr

InChI

InChI=1S/C7H13BrOS/c8-3-6-10-7-1-4-9-5-2-7/h7H,1-6H2

InChIKey

BTMCLPSRHBJUFX-UHFFFAOYSA-N

Compound name

4-(2-bromoethylsulfanyl)oxane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.98705 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]+	224.99433	134.7
[M+Na]+	246.97627	144.0
[M-H]-	222.97977	141.0
[M+NH4]+	242.02087	156.0
[M+K]+	262.95021	134.6
[M+H-H2O]+	206.98431	135.5
[M+HCOO]-	268.98525	148.1
[M+CH3COO]-	283.00090	182.8
[M+Na-2H]-	244.96172	140.5
[M]+	223.98650	152.6
[M]-	223.98760	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.