CID 57360895

Ethyl 2-(thietan-3-ylidene)acetate

Structural Information

Molecular Formula

C₇H₁₀O₂S

SMILES

CCOC(=O)C=C1CSC1

InChI

InChI=1S/C7H10O2S/c1-2-9-7(8)3-6-4-10-5-6/h3H,2,4-5H2,1H3

InChIKey

YCIMIBQKAIDZFE-UHFFFAOYSA-N

Compound name

ethyl 2-(thietan-3-ylidene)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 158.04015 Da
Monoisotopic Mass: 0.6
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]+	159.047426	128.1
[M+Na]+	181.029368	132.8
[M-H]-	157.032874	131.3
[M+NH4]+	176.073973	142.6
[M+K]+	197.003308	134.7
[M+H-H2O]+	141.037410	117.2
[M+HCOO]-	203.038351	144.2
[M+CH3COO]-	217.054001	177.3
[M+Na-2H]-	179.014816	129.8
[M]+	158.03960142	138.0
[M]-	158.04069858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe