CID 12769847

Mtppa

Structural Information

Molecular Formula

C₁₄H₁₄O₂S

SMILES

CC1=C(SC=C1)C2=CC=C(C=C2)C(C)C(=O)O

InChI

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

InChIKey

DTOPKPBTCXKNFF-UHFFFAOYSA-N

Compound name

2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 34
Patents: 246.07146 Da
Monoisotopic Mass: 3.7
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]+	247.07874	155.4
[M+Na]+	269.06068	167.3
[M+NH4]+	264.10528	164.1
[M+K]+	285.03462	161.1
[M-H]-	245.06418	158.7
[M+Na-2H]-	267.04613	161.7
[M]+	246.07091	158.5
[M]-	246.07201	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe