CID 120803

Brn 2750333

Structural Information

Molecular Formula
C16H19ClO3
SMILES
C1CCC(C(=O)C1)(CCC(=O)O)CC2=CC=CC=C2Cl
InChI
InChI=1S/C16H19ClO3/c17-13-6-2-1-5-12(13)11-16(10-8-15(19)20)9-4-3-7-14(16)18/h1-2,5-6H,3-4,7-11H2,(H,19,20)
InChIKey
XEBOVYWLIDTDQE-UHFFFAOYSA-N
Compound name
3-[1-[(2-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 166.2
[M+Na]+ 317.09148 172.3
[M-H]- 293.09498 170.8
[M+NH4]+ 312.13608 183.5
[M+K]+ 333.06542 167.1
[M+H-H2O]+ 277.09952 160.6
[M+HCOO]- 339.10046 179.7
[M+CH3COO]- 353.11611 197.4
[M+Na-2H]- 315.07693 168.0
[M]+ 294.10171 165.5
[M]- 294.10281 165.5
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.