CID 75107

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

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.02104 194.7
[M+Na]+ 427.00298 212.3
[M+NH4]+ 422.04758 203.3
[M+K]+ 442.97692 201.8
[M-H]- 403.00648 200.3
[M+Na-2H]- 424.98843 204.9
[M]+ 404.01321 200.1
[M]- 404.01431 200.1
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