CID 120802

3-(2-oxo-1-phenylcyclohexyl)butanoic acid

Structural Information

Molecular Formula
C16H20O3
SMILES
CC(CC(=O)O)C1(CCCCC1=O)C2=CC=CC=C2
InChI
InChI=1S/C16H20O3/c1-12(11-15(18)19)16(10-6-5-9-14(16)17)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,18,19)
InChIKey
KGQKCKNIGGRZJO-UHFFFAOYSA-N
Compound name
3-(2-oxo-1-phenylcyclohexyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.14124 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.148516 161.4
[M+Na]+ 283.130458 165.4
[M-H]- 259.133964 165.8
[M+NH4]+ 278.175063 178.7
[M+K]+ 299.104398 162.6
[M+H-H2O]+ 243.138500 154.9
[M+HCOO]- 305.139441 178.3
[M+CH3COO]- 319.155091 193.4
[M+Na-2H]- 281.115906 162.9
[M]+ 260.14069142 157.4
[M]- 260.14178858 157.4
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

No patent data available for this compound.