CID 104400

Isopropyl thiophene-3-acetate

Structural Information

Molecular Formula

C₉H₁₂O₂S

SMILES

CC(C)OC(=O)CC1=CSC=C1

InChI

InChI=1S/C9H12O2S/c1-7(2)11-9(10)5-8-3-4-12-6-8/h3-4,6-7H,5H2,1-2H3

InChIKey

UHMOHYVZZQBQIB-UHFFFAOYSA-N

Compound name

propan-2-yl 2-thiophen-3-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 184.0558 Da
Monoisotopic Mass: 2.3
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]+	185.063076	141.1
[M+Na]+	207.045018	148.5
[M-H]-	183.048524	145.1
[M+NH4]+	202.089623	163.3
[M+K]+	223.018958	147.4
[M+H-H2O]+	167.053060	135.8
[M+HCOO]-	229.054001	159.7
[M+CH3COO]-	243.069651	179.4
[M+Na-2H]-	205.030466	141.2
[M]+	184.05525142	144.9
[M]-	184.05634858	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe