CID 566367

16862-05-8

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

COC(=O)CCC1=CC=CS1

InChI

InChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3

InChIKey

USTRJLXKHMURIF-UHFFFAOYSA-N

Compound name

methyl 3-thiophen-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 170.04015 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]+	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