CID 57937863

1151713-51-7

Structural Information

Molecular Formula

C₈H₁₄O₃S

SMILES

CCOC(=O)C(C)(C)SC(=O)C

InChI

InChI=1S/C8H14O3S/c1-5-11-7(10)8(3,4)12-6(2)9/h5H2,1-4H3

InChIKey

HBIAHXSWNHKUNY-UHFFFAOYSA-N

Compound name

ethyl 2-acetylsulfanyl-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 190.06636 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]+	191.073636	141.5
[M+Na]+	213.055578	148.3
[M-H]-	189.059084	142.1
[M+NH4]+	208.100183	161.8
[M+K]+	229.029518	148.0
[M+H-H2O]+	173.063620	136.9
[M+HCOO]-	235.064561	156.8
[M+CH3COO]-	249.080211	181.8
[M+Na-2H]-	211.041026	142.7
[M]+	190.06581142	146.7
[M]-	190.06690858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe