CID 3042007

58931-64-9

Structural Information

Molecular Formula

C₈H₁₅O₂S

SMILES

CC(=O)OC1CC[S+](CC1)C

InChI

InChI=1S/C8H15O2S/c1-7(9)10-8-3-5-11(2)6-4-8/h8H,3-6H2,1-2H3/q+1

InChIKey

NVRZPPFEFABXIM-UHFFFAOYSA-N

Compound name

(1-methylthian-1-ium-4-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.07927 Da
Monoisotopic Mass: 1.3
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]+	176.086546	136.1
[M+Na]+	198.068488	141.7
[M-H]-	174.071994	139.6
[M+NH4]+	193.113093	156.5
[M+K]+	214.042428	135.4
[M+H-H2O]+	158.076530	133.6
[M+HCOO]-	220.077471	150.7
[M+CH3COO]-	234.093121	171.0
[M+Na-2H]-	196.053936	139.0
[M]+	175.07872142	133.9
[M]-	175.07981858	133.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.