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

76
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 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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.