CID 64906679

1-(2-chlorophenyl)-3-oxocyclobutane-1-carboxylic acid

Structural Information

Molecular Formula
C11H9ClO3
SMILES
C1C(=O)CC1(C2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C11H9ClO3/c12-9-4-2-1-3-8(9)11(10(14)15)5-7(13)6-11/h1-4H,5-6H2,(H,14,15)
InChIKey
CLEHBHSOEOOJBV-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-oxocyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.02402 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.031296 139.9
[M+Na]+ 247.013238 148.2
[M-H]- 223.016744 145.7
[M+NH4]+ 242.057843 153.9
[M+K]+ 262.987178 147.0
[M+H-H2O]+ 207.021280 131.1
[M+HCOO]- 269.022221 156.4
[M+CH3COO]- 283.037871 187.1
[M+Na-2H]- 244.998686 144.7
[M]+ 224.02347142 149.8
[M]- 224.02456858 149.8
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.