CID 43838

61888-61-7

Structural Information

Molecular Formula

C₁₆H₁₅ClO₃

SMILES

CCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O

InChI

InChI=1S/C16H15ClO3/c1-2-20-15-8-11(9-16(18)19)7-13(10-15)12-3-5-14(17)6-4-12/h3-8,10H,2,9H2,1H3,(H,18,19)

InChIKey

QPIRXRZUKZBLNR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 290.07098 Da
Monoisotopic Mass: 4.0
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]+	291.07826	163.1
[M+Na]+	313.06020	171.8
[M-H]-	289.06370	168.8
[M+NH4]+	308.10480	179.0
[M+K]+	329.03414	166.5
[M+H-H2O]+	273.06824	156.7
[M+HCOO]-	335.06918	180.6
[M+CH3COO]-	349.08483	198.8
[M+Na-2H]-	311.04565	165.9
[M]+	290.07043	167.5
[M]-	290.07153	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe