CID 13073419

25709-55-1

Structural Information

Molecular Formula

C₈H₁₅O₂S

SMILES

CCOC(=O)C[S+]1CCCC1

InChI

InChI=1S/C8H15O2S/c1-2-10-8(9)7-11-5-3-4-6-11/h2-7H2,1H3/q+1

InChIKey

NBMPFCYRTLCWQR-UHFFFAOYSA-N

Compound name

ethyl 2-(thiolan-1-ium-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 175.07927 Da
Monoisotopic Mass: 1.7
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	139.6
[M+Na]+	198.068488	145.6
[M-H]-	174.071994	143.2
[M+NH4]+	193.113093	161.8
[M+K]+	214.042428	139.4
[M+H-H2O]+	158.076530	137.2
[M+HCOO]-	220.077471	156.4
[M+CH3COO]-	234.093121	169.7
[M+Na-2H]-	196.053936	141.8
[M]+	175.07872142	139.3
[M]-	175.07981858	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe