CID 161862

4-(4-cyclohexylphenyl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C16H20O3
SMILES
C1CCC(CC1)C2=CC=C(C=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C16H20O3/c17-15(10-11-16(18)19)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h6-9,12H,1-5,10-11H2,(H,18,19)
InChIKey
QFDYKCAHHQKPSB-UHFFFAOYSA-N
Compound name
4-(4-cyclohexylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

260.14124 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14852 161.1
[M+Na]+ 283.13046 164.1
[M-H]- 259.13396 165.1
[M+NH4]+ 278.17506 176.3
[M+K]+ 299.10440 160.9
[M+H-H2O]+ 243.13850 153.8
[M+HCOO]- 305.13944 178.0
[M+CH3COO]- 319.15509 193.9
[M+Na-2H]- 281.11591 161.5
[M]+ 260.14069 156.7
[M]- 260.14179 156.7
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

patents stripe