CID 199568

Brn 2758742

Structural Information

Molecular Formula
C17H21ClO3
SMILES
CC(CC1(CCCCC1=O)CC2=CC=CC=C2Cl)C(=O)O
InChI
InChI=1S/C17H21ClO3/c1-12(16(20)21)10-17(9-5-4-8-15(17)19)11-13-6-2-3-7-14(13)18/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,21)
InChIKey
WLDLYPQRSVEJCS-UHFFFAOYSA-N
Compound name
3-[1-[(2-chlorophenyl)methyl]-2-oxocyclohexyl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.11792 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12520 170.1
[M+Na]+ 331.10714 175.5
[M-H]- 307.11064 174.6
[M+NH4]+ 326.15174 186.8
[M+K]+ 347.08108 170.7
[M+H-H2O]+ 291.11518 164.6
[M+HCOO]- 353.11612 182.3
[M+CH3COO]- 367.13177 201.3
[M+Na-2H]- 329.09259 170.3
[M]+ 308.11737 169.2
[M]- 308.11847 169.2
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.