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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 154.6
[M+Na]+ 270.05592 161.5
[M-H]- 246.05942 160.3
[M+NH4]+ 265.10052 173.1
[M+K]+ 286.02986 157.1
[M+H-H2O]+ 230.06396 148.1
[M+HCOO]- 292.06490 174.1
[M+CH3COO]- 306.08055 190.2
[M+Na-2H]- 268.04137 156.0
[M]+ 247.06615 155.9
[M]- 247.06725 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe