CID 13079685

61440-51-5

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

C1=CSC(=C1)CCNC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C13H13NO2S/c15-13(16)10-3-5-11(6-4-10)14-8-7-12-2-1-9-17-12/h1-6,9,14H,7-8H2,(H,15,16)

InChIKey

YRQCINPHLQENIA-UHFFFAOYSA-N

Compound name

4-(2-thiophen-2-ylethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 247.0667 Da
Monoisotopic Mass: 3.1
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]+	248.07398	155.0
[M+Na]+	270.05592	165.7
[M+NH4]+	265.10052	163.3
[M+K]+	286.02986	159.1
[M-H]-	246.05942	158.6
[M+Na-2H]-	268.04137	161.7
[M]+	247.06615	157.8
[M]-	247.06725	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe