CID 163921

Articainic acid

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃S

SMILES

CCCNC(C)C(=O)NC1=C(SC=C1C)C(=O)O

InChI

InChI=1S/C12H18N2O3S/c1-4-5-13-8(3)11(15)14-9-7(2)6-18-10(9)12(16)17/h6,8,13H,4-5H2,1-3H3,(H,14,15)(H,16,17)

InChIKey

LUPKINKNYDFRIB-UHFFFAOYSA-N

Compound name

4-methyl-3-[2-(propylamino)propanoylamino]thiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 15
Patents: 270.10382 Da
Monoisotopic Mass: 0.2
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]+	271.111096	163.5
[M+Na]+	293.093038	168.5
[M-H]-	269.096544	165.8
[M+NH4]+	288.137643	180.8
[M+K]+	309.066978	166.0
[M+H-H2O]+	253.101080	157.1
[M+HCOO]-	315.102021	180.6
[M+CH3COO]-	329.117671	200.3
[M+Na-2H]-	291.078486	160.6
[M]+	270.10327142	165.6
[M]-	270.10436858	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe