CID 140007

15925-47-0

Structural Information

Molecular Formula

C₈H₁₄O₂S

SMILES

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

InChI

InChI=1S/C8H14O2S/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3

InChIKey

FXOMETKMHQLOHH-UHFFFAOYSA-N

Compound name

S-tert-butyl 3-oxobutanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 174.07146 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]+	175.07874	138.0
[M+Na]+	197.06068	145.0
[M-H]-	173.06418	138.7
[M+NH4]+	192.10528	159.1
[M+K]+	213.03462	144.2
[M+H-H2O]+	157.06872	133.7
[M+HCOO]-	219.06966	153.1
[M+CH3COO]-	233.08531	179.8
[M+Na-2H]-	195.04613	139.1
[M]+	174.07091	141.8
[M]-	174.07201	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe