CID 43850

61927-06-8

Structural Information

Molecular Formula

C₁₇H₁₇ClO₃

SMILES

CCCOC1=CC(=CC(=C1)C2=CC=C(C=C2)Cl)CC(=O)O

InChI

InChI=1S/C17H17ClO3/c1-2-7-21-16-9-12(10-17(19)20)8-14(11-16)13-3-5-15(18)6-4-13/h3-6,8-9,11H,2,7,10H2,1H3,(H,19,20)

InChIKey

SZTJOZJNKITFNG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 304.0866 Da
Monoisotopic Mass: 4.5
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]+	305.09388	167.8
[M+Na]+	327.07582	176.1
[M-H]-	303.07932	173.2
[M+NH4]+	322.12042	183.1
[M+K]+	343.04976	170.5
[M+H-H2O]+	287.08386	161.1
[M+HCOO]-	349.08480	185.0
[M+CH3COO]-	363.10045	201.8
[M+Na-2H]-	325.06127	170.0
[M]+	304.08605	172.5
[M]-	304.08715	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe