CID 58607885

2171537-58-7

Structural Information

Molecular Formula

C₆H₁₁BrO₂S₂

SMILES

CC(=O)OCCSSCCBr

InChI

InChI=1S/C6H11BrO2S2/c1-6(8)9-3-5-11-10-4-2-7/h2-5H2,1H3

InChIKey

AKIKQUFWQQAKHU-UHFFFAOYSA-N

Compound name

2-(2-bromoethyldisulfanyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 257.9384 Da
Monoisotopic Mass: 1.6
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]+	258.94568	131.7
[M+Na]+	280.92762	142.8
[M-H]-	256.93112	134.8
[M+NH4]+	275.97222	153.1
[M+K]+	296.90156	130.7
[M+H-H2O]+	240.93566	132.0
[M+HCOO]-	302.93660	142.2
[M+CH3COO]-	316.95225	189.2
[M+Na-2H]-	278.91307	134.7
[M]+	257.93785	155.0
[M]-	257.93895	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe