CID 75107

2168-06-1

Structural Information

Molecular Formula

C₂₁H₁₅Cl₃O₂

SMILES

C1=CC(=CC=C1C(CC(=O)O)(C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)Cl

InChI

InChI=1S/C21H15Cl3O2/c22-17-7-1-14(2-8-17)21(13-20(25)26,15-3-9-18(23)10-4-15)16-5-11-19(24)12-6-16/h1-12H,13H2,(H,25,26)

InChIKey

LHIVWYJOCNGZRI-UHFFFAOYSA-N

Compound name

3,3,3-tris(4-chlorophenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 90
Patents: 404.01376 Da
Monoisotopic Mass: 6.7
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]+	405.02104	188.3
[M+Na]+	427.00298	197.0
[M-H]-	403.00648	194.8
[M+NH4]+	422.04758	199.8
[M+K]+	442.97692	188.6
[M+H-H2O]+	387.01102	181.6
[M+HCOO]-	449.01196	193.2
[M+CH3COO]-	463.02761	216.6
[M+Na-2H]-	424.98843	189.9
[M]+	404.01321	192.1
[M]-	404.01431	192.1

Literature stripe

literature stripe

Patent stripe

patents stripe