CID 6730

Bis(4-chlorophenyl)acetic acid

Structural Information

Molecular Formula
C14H10Cl2O2
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl
InChI
InChI=1S/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
InChIKey
YIOCIFXUGBYCJR-UHFFFAOYSA-N
Compound name
2,2-bis(4-chlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

330
Patents

280.0058 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.013076 155.8
[M+Na]+ 302.995018 164.8
[M-H]- 278.998524 160.8
[M+NH4]+ 298.039623 172.3
[M+K]+ 318.968958 158.4
[M+H-H2O]+ 263.003060 150.8
[M+HCOO]- 325.004001 167.8
[M+CH3COO]- 339.019651 195.0
[M+Na-2H]- 300.980466 158.6
[M]+ 280.00525142 158.5
[M]- 280.00634858 158.5
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