CID 139595088

1-formyloxyethyl 2-methylsulfanylpropanoate

Structural Information

Molecular Formula

C₇H₁₂O₄S

SMILES

CC(C(=O)OC(C)OC=O)SC

InChI

InChI=1S/C7H12O4S/c1-5(12-3)7(9)11-6(2)10-4-8/h4-6H,1-3H3

InChIKey

GLVNRBOMGBBQDK-UHFFFAOYSA-N

Compound name

1-formyloxyethyl 2-methylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.04562 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]+	193.052896	140.3
[M+Na]+	215.034838	146.6
[M-H]-	191.038344	140.7
[M+NH4]+	210.079443	160.1
[M+K]+	231.008778	147.0
[M+H-H2O]+	175.042880	135.0
[M+HCOO]-	237.043821	156.5
[M+CH3COO]-	251.059471	182.0
[M+Na-2H]-	213.020286	140.1
[M]+	192.04507142	146.4
[M]-	192.04616858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.