CID 71310784

S-(11-bromoundecyl) ethanethioate

Structural Information

Molecular Formula

C₁₃H₂₅BrOS

SMILES

CC(=O)SCCCCCCCCCCCBr

InChI

InChI=1S/C13H25BrOS/c1-13(15)16-12-10-8-6-4-2-3-5-7-9-11-14/h2-12H2,1H3

InChIKey

JEDBIVNXPYJQIU-UHFFFAOYSA-N

Compound name

S-(11-bromoundecyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
Patents: 308.08096 Da
Monoisotopic Mass: 5.6
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]+	309.08824	158.4
[M+Na]+	331.07018	158.4
[M+NH4]+	326.11478	162.4
[M+K]+	347.04412	155.8
[M-H]-	307.07368	156.8
[M+Na-2H]-	329.05563	157.8
[M]+	308.08041	157.0
[M]-	308.08151	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe