CID 13773531

Atliprofen

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

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

InChI

InChI=1S/C13H12O2S/c1-9(13(14)15)10-2-4-11(5-3-10)12-6-7-16-8-12/h2-9H,1H3,(H,14,15)

InChIKey

PFLCZHOSQMPCMN-UHFFFAOYSA-N

Compound name

2-(4-thiophen-3-ylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 232.0558 Da
Monoisotopic Mass: 3.3
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]+	233.06308	151.7
[M+Na]+	255.04502	159.3
[M-H]-	231.04852	157.7
[M+NH4]+	250.08962	171.1
[M+K]+	271.01896	155.6
[M+H-H2O]+	215.05306	145.9
[M+HCOO]-	277.05400	169.2
[M+CH3COO]-	291.06965	186.2
[M+Na-2H]-	253.03047	151.3
[M]+	232.05525	153.2
[M]-	232.05635	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe