CID 120908

1770-35-0

Structural Information

Molecular Formula
C16H19ClO3
SMILES
C1CCC(C(=O)C1)(CCC(=O)O)CC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H19ClO3/c17-13-6-4-12(5-7-13)11-16(10-8-15(19)20)9-2-1-3-14(16)18/h4-7H,1-3,8-11H2,(H,19,20)
InChIKey
ZMIMBMNDYGVAFX-UHFFFAOYSA-N
Compound name
3-[1-[(4-chlorophenyl)methyl]-2-oxocyclohexyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.10226 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10954 166.4
[M+Na]+ 317.09148 178.7
[M+NH4]+ 312.13608 175.6
[M+K]+ 333.06542 169.5
[M-H]- 293.09498 169.3
[M+Na-2H]- 315.07693 173.7
[M]+ 294.10171 169.3
[M]- 294.10281 169.3
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.