CID 120802

788-56-7

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]+ 261.14852 161.4
[M+Na]+ 283.13046 165.4
[M-H]- 259.13396 165.8
[M+NH4]+ 278.17506 178.7
[M+K]+ 299.10440 162.6
[M+H-H2O]+ 243.13850 154.9
[M+HCOO]- 305.13944 178.3
[M+CH3COO]- 319.15509 193.4
[M+Na-2H]- 281.11591 162.9
[M]+ 260.14069 157.4
[M]- 260.14179 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.