CID 93159

Bucloxic acid

Structural Information

Molecular Formula

C₁₆H₁₉ClO₃

SMILES

C1CCC(CC1)C2=C(C=C(C=C2)C(=O)CCC(=O)O)Cl

InChI

InChI=1S/C16H19ClO3/c17-14-10-12(15(18)8-9-16(19)20)6-7-13(14)11-4-2-1-3-5-11/h6-7,10-11H,1-5,8-9H2,(H,19,20)

InChIKey

IJTPQQVCKPZIMV-UHFFFAOYSA-N

Compound name

4-(3-chloro-4-cyclohexylphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 13855
Patents: 294.10226 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	295.10954	166.4
[M+Na]+	317.09148	171.1
[M-H]-	293.09498	170.6
[M+NH4]+	312.13608	181.4
[M+K]+	333.06542	166.2
[M+H-H2O]+	277.09952	160.1
[M+HCOO]-	339.10046	178.8
[M+CH3COO]-	353.11611	198.8
[M+Na-2H]-	315.07693	165.8
[M]+	294.10171	164.7
[M]-	294.10281	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe