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

2496
References

29240
Patents

302.01126 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.018536 157.8
[M+Na]+ 325.000478 167.0
[M-H]- 301.003984 160.2
[M+NH4]+ 320.045083 174.0
[M+K]+ 340.974418 161.8
[M+H-H2O]+ 285.008520 154.4
[M+HCOO]- 347.009461 168.9
[M+CH3COO]- 361.025111 200.8
[M+Na-2H]- 322.985926 157.3
[M]+ 302.01071142 163.7
[M]- 302.01180858 163.7
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