CID 51717

Eltenac

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₂S

SMILES

C1=CC(=C(C(=C1)Cl)NC2=CSC=C2CC(=O)O)Cl

InChI

InChI=1S/C12H9Cl2NO2S/c13-8-2-1-3-9(14)12(8)15-10-6-18-5-7(10)4-11(16)17/h1-3,5-6,15H,4H2,(H,16,17)

InChIKey

AELILMBZWCGOSB-UHFFFAOYSA-N

Compound name

2-[4-(2,6-dichloroanilino)thiophen-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 9
References: 1078
Patents: 300.9731 Da
Monoisotopic Mass: 3.9
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]+	301.98038	162.8
[M+Na]+	323.96232	172.7
[M-H]-	299.96582	168.8
[M+NH4]+	319.00692	181.0
[M+K]+	339.93626	165.8
[M+H-H2O]+	283.97036	158.6
[M+HCOO]-	345.97130	173.0
[M+CH3COO]-	359.98695	197.7
[M+Na-2H]-	321.94777	162.2
[M]+	300.97255	167.6
[M]-	300.97365	167.6

Literature stripe

literature stripe

Patent stripe

patents stripe