CID 145867060

1-(3,5-dichlorophenyl)-3,3-difluorocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C11H8Cl2F2O2
SMILES
C1C(CC1(F)F)(C2=CC(=CC(=C2)Cl)Cl)C(=O)O
InChI
InChI=1S/C11H8Cl2F2O2/c12-7-1-6(2-8(13)3-7)10(9(16)17)4-11(14,15)5-10/h1-3H,4-5H2,(H,16,17)
InChIKey
ZNEWLMZZAKYYCD-UHFFFAOYSA-N
Compound name
1-(3,5-dichlorophenyl)-3,3-difluorocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.98694 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.994216 144.8
[M+Na]+ 302.976158 155.6
[M-H]- 278.979664 148.0
[M+NH4]+ 298.020763 159.6
[M+K]+ 318.950098 152.0
[M+H-H2O]+ 262.984200 136.9
[M+HCOO]- 324.985141 154.4
[M+CH3COO]- 339.000791 196.4
[M+Na-2H]- 300.961606 148.7
[M]+ 279.98639142 153.8
[M]- 279.98748858 153.8
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.