CID 520865

37784-63-7

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CCOC(=O)CC1=CSC=C1

InChI

InChI=1S/C8H10O2S/c1-2-10-8(9)5-7-3-4-11-6-7/h3-4,6H,2,5H2,1H3

InChIKey

FZBNQIWPYCUPAP-UHFFFAOYSA-N

Compound name

ethyl 2-thiophen-3-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 240
Patents: 170.04015 Da
Monoisotopic Mass: 1.8
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]+	171.047426	136.1
[M+Na]+	193.029368	144.3
[M-H]-	169.032874	140.1
[M+NH4]+	188.073973	158.9
[M+K]+	209.003308	142.9
[M+H-H2O]+	153.037410	130.8
[M+HCOO]-	215.038351	156.1
[M+CH3COO]-	229.054001	175.6
[M+Na-2H]-	191.014816	137.8
[M]+	170.03960142	140.1
[M]-	170.04069858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe