CID 64208737

1-bromo-5-(ethanesulfonyl)pentane

Structural Information

Molecular Formula

C₇H₁₅BrO₂S

SMILES

CCS(=O)(=O)CCCCCBr

InChI

InChI=1S/C7H15BrO2S/c1-2-11(9,10)7-5-3-4-6-8/h2-7H2,1H3

InChIKey

QGHAMZZCPKSIGS-UHFFFAOYSA-N

Compound name

1-bromo-5-ethylsulfonylpentane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.9976 Da
Monoisotopic Mass: 1.8
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]+	243.00488	138.3
[M+Na]+	264.98682	149.8
[M-H]-	240.99032	141.6
[M+NH4]+	260.03142	160.3
[M+K]+	280.96076	138.3
[M+H-H2O]+	224.99486	139.1
[M+HCOO]-	286.99580	153.7
[M+CH3COO]-	301.01145	186.9
[M+Na-2H]-	262.97227	143.9
[M]+	241.99705	161.2
[M]-	241.99815	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.