CID 23882

Nonyl mercaptoacetate

Structural Information

Molecular Formula

C₁₁H₂₂O₂S

SMILES

CCCCCCCCCOC(=O)CS

InChI

InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-8-9-13-11(12)10-14/h14H,2-10H2,1H3

InChIKey

YRIQTCODFIJDKE-UHFFFAOYSA-N

Compound name

nonyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 202
Patents: 218.13405 Da
Monoisotopic Mass: 4.3
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]+	219.14133	153.3
[M+Na]+	241.12327	161.9
[M+NH4]+	236.16787	160.6
[M+K]+	257.09721	153.5
[M-H]-	217.12677	152.4
[M+Na-2H]-	239.10872	154.7
[M]+	218.13350	154.5
[M]-	218.13460	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe