CID 43839

61888-62-8

Structural Information

Molecular Formula

C₁₈H₁₉ClO₃

SMILES

CCCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O

InChI

InChI=1S/C18H19ClO3/c1-2-3-8-22-17-10-13(11-18(20)21)9-15(12-17)14-4-6-16(19)7-5-14/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,20,21)

InChIKey

CGHZWNKMFFEFGG-UHFFFAOYSA-N

Compound name

2-[3-butoxy-5-(4-chlorophenyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 318.10226 Da
Monoisotopic Mass: 4.9
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]+	319.10954	172.4
[M+Na]+	341.09148	180.3
[M-H]-	317.09498	177.7
[M+NH4]+	336.13608	187.2
[M+K]+	357.06542	174.5
[M+H-H2O]+	301.09952	165.6
[M+HCOO]-	363.10046	189.3
[M+CH3COO]-	377.11611	204.7
[M+Na-2H]-	339.07693	174.1
[M]+	318.10171	177.5
[M]-	318.10281	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe