CID 11264302

14475-59-3

Structural Information

Molecular Formula

C₆H₁₁BrOS

SMILES

CC(=O)SCCCCBr

InChI

InChI=1S/C6H11BrOS/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

InChIKey

ABARMQVSPZAYRI-UHFFFAOYSA-N

Compound name

S-(4-bromobutyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 209.9714 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]+	210.978676	130.7
[M+Na]+	232.960618	142.0
[M-H]-	208.964124	134.2
[M+NH4]+	228.005223	153.9
[M+K]+	248.934558	131.1
[M+H-H2O]+	192.968660	131.5
[M+HCOO]-	254.969601	146.5
[M+CH3COO]-	268.985251	182.9
[M+Na-2H]-	230.946066	135.1
[M]+	209.97085142	152.4
[M]-	209.97194858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe