CID 3278

Ethacrynic acid

Structural Information

Molecular Formula

C₁₃H₁₂Cl₂O₄

SMILES

CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl

InChI

InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

InChIKey

AVOLMBLBETYQHX-UHFFFAOYSA-N

Compound name

2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 2495
References: 28943
Patents: 302.01126 Da
Monoisotopic Mass: 3.8
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]+	303.01854	157.8
[M+Na]+	325.00048	167.0
[M-H]-	301.00398	160.2
[M+NH4]+	320.04508	174.0
[M+K]+	340.97442	161.8
[M+H-H2O]+	285.00852	154.4
[M+HCOO]-	347.00946	168.9
[M+CH3COO]-	361.02511	200.8
[M+Na-2H]-	322.98593	157.3
[M]+	302.01071	163.7
[M]-	302.01181	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe