CID 74889532

Ethyl thietane-3-carboxylate

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CCOC(=O)C1CSC1

InChI

InChI=1S/C6H10O2S/c1-2-8-6(7)5-3-9-4-5/h5H,2-4H2,1H3

InChIKey

SBIDYAWUQZXUCX-UHFFFAOYSA-N

Compound name

ethyl thietane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 146.04015 Da
Monoisotopic Mass: 0.9
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]+	147.047426	124.2
[M+Na]+	169.029368	129.0
[M-H]-	145.032874	127.5
[M+NH4]+	164.073973	139.2
[M+K]+	185.003308	131.7
[M+H-H2O]+	129.037410	113.4
[M+HCOO]-	191.038351	140.4
[M+CH3COO]-	205.054001	175.9
[M+Na-2H]-	167.014816	126.4
[M]+	146.03960142	134.5
[M]-	146.04069858	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe