CID 68806

5-chloro-6-cyclohexyl-2,3-dihydrobenzofuran-2-one

Structural Information

Molecular Formula
C14H15ClO2
SMILES
C1CCC(CC1)C2=C(C=C3CC(=O)OC3=C2)Cl
InChI
InChI=1S/C14H15ClO2/c15-12-6-10-7-14(16)17-13(10)8-11(12)9-4-2-1-3-5-9/h6,8-9H,1-5,7H2
InChIKey
FFPGKSCPXZYKFO-UHFFFAOYSA-N
Compound name
5-chloro-6-cyclohexyl-3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

34
Patents

250.07605 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.083326 155.7
[M+Na]+ 273.065268 163.5
[M-H]- 249.068774 163.3
[M+NH4]+ 268.109873 175.2
[M+K]+ 289.039208 159.4
[M+H-H2O]+ 233.073310 150.1
[M+HCOO]- 295.074251 169.9
[M+CH3COO]- 309.089901 168.1
[M+Na-2H]- 271.050716 158.2
[M]+ 250.07550142 154.6
[M]- 250.07659858 154.6
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