CID 130978

Idph-8261

Structural Information

Molecular Formula

C₁₄H₁₄O₂S

SMILES

CC(C1=CC=C(C=C1)C2=CSC=C2)C(=O)OC

InChI

InChI=1S/C14H14O2S/c1-10(14(15)16-2)11-3-5-12(6-4-11)13-7-8-17-9-13/h3-10H,1-2H3

InChIKey

WINXAKJYORVNHU-UHFFFAOYSA-N

Compound name

methyl 2-(4-thiophen-3-ylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 37
Patents: 246.07146 Da
Monoisotopic Mass: 3.6
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]+	247.07874	156.3
[M+Na]+	269.06068	164.0
[M-H]-	245.06418	163.6
[M+NH4]+	264.10528	176.0
[M+K]+	285.03462	161.0
[M+H-H2O]+	229.06872	150.0
[M+HCOO]-	291.06966	175.1
[M+CH3COO]-	305.08531	191.0
[M+Na-2H]-	267.04613	155.8
[M]+	246.07091	159.9
[M]-	246.07201	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe