CID 122398

27431-40-9

Structural Information

Molecular Formula

C₈H₁₆O₃S

SMILES

CC(CCOC(=O)CCS)OC

InChI

InChI=1S/C8H16O3S/c1-7(10-2)3-5-11-8(9)4-6-12/h7,12H,3-6H2,1-2H3

InChIKey

APWBGRBFKMJPLW-UHFFFAOYSA-N

Compound name

3-methoxybutyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 586
Patents: 192.08202 Da
Monoisotopic Mass: 1.0
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	143.0
[M+Na]+	215.07124	149.0
[M-H]-	191.07474	143.2
[M+NH4]+	210.11584	163.1
[M+K]+	231.04518	148.9
[M+H-H2O]+	175.07928	137.6
[M+HCOO]-	237.08022	159.6
[M+CH3COO]-	251.09587	183.1
[M+Na-2H]-	213.05669	143.3
[M]+	192.08147	149.4
[M]-	192.08257	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe