CID 13079685

4-{[2-(thiophen-2-yl)ethyl]amino}benzoic acid

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]+	248.073976	154.6
[M+Na]+	270.055918	161.5
[M-H]-	246.059424	160.3
[M+NH4]+	265.100523	173.1
[M+K]+	286.029858	157.1
[M+H-H2O]+	230.063960	148.1
[M+HCOO]-	292.064901	174.1
[M+CH3COO]-	306.080551	190.2
[M+Na-2H]-	268.041366	156.0
[M]+	247.06615142	155.9
[M]-	247.06724858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe