CID 32170

Articaine

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₃S

SMILES

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

InChI

InChI=1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)

InChIKey

QTGIAADRBBLJGA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 744
References: 9642
Patents: 284.11948 Da
Monoisotopic Mass: 2.8
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]+	285.12676	168.2
[M+Na]+	307.10870	173.3
[M-H]-	283.11220	171.7
[M+NH4]+	302.15330	185.7
[M+K]+	323.08264	171.4
[M+H-H2O]+	267.11674	161.4
[M+HCOO]-	329.11768	186.5
[M+CH3COO]-	343.13333	205.0
[M+Na-2H]-	305.09415	165.2
[M]+	284.11893	172.4
[M]-	284.12003	172.4

Literature stripe

literature stripe

Patent stripe

patents stripe