CID 141181

25173-68-6

Structural Information

Molecular Formula

C₉H₈Cl₂O₂

SMILES

C1=CC(=C(C=C1CCC(=O)O)Cl)Cl

InChI

InChI=1S/C9H8Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)

InChIKey

NHYJRLYFKZYPMO-UHFFFAOYSA-N

Compound name

3-(3,4-dichlorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 222
Patents: 217.99013 Da
Monoisotopic Mass: 2.9
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]+	218.99741	140.5
[M+Na]+	240.97935	154.7
[M+NH4]+	236.02395	149.2
[M+K]+	256.95329	147.6
[M-H]-	216.98285	141.9
[M+Na-2H]-	238.96480	147.0
[M]+	217.98958	143.5
[M]-	217.99068	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe