CID 117979

2-butoxyethyl mercaptoacetate

Structural Information

Molecular Formula

C₈H₁₆O₃S

SMILES

CCCCOCCOC(=O)CS

InChI

InChI=1S/C8H16O3S/c1-2-3-4-10-5-6-11-8(9)7-12/h12H,2-7H2,1H3

InChIKey

QYODZCNAXNABHX-UHFFFAOYSA-N

Compound name

2-butoxyethyl 2-sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 192.08202 Da
Monoisotopic Mass: 1.5
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]+	193.08930	142.7
[M+Na]+	215.07124	149.0
[M-H]-	191.07474	142.8
[M+NH4]+	210.11584	162.8
[M+K]+	231.04518	148.4
[M+H-H2O]+	175.07928	137.2
[M+HCOO]-	237.08022	160.3
[M+CH3COO]-	251.09587	182.2
[M+Na-2H]-	213.05669	144.1
[M]+	192.08147	149.7
[M]-	192.08257	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe