CID 214947

34643-09-9

Structural Information

Molecular Formula

C₁₇H₁₇ClO₃

SMILES

CCC1=CC(=C(C=C1)OC2=C(C=C(C=C2)C)CC(=O)O)Cl

InChI

InChI=1S/C17H17ClO3/c1-3-12-5-7-16(14(18)9-12)21-15-6-4-11(2)8-13(15)10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)

InChIKey

DTOBTMTUCDAZIZ-UHFFFAOYSA-N

Compound name

2-[2-(2-chloro-4-ethylphenoxy)-5-methylphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 304.0866 Da
Monoisotopic Mass: 4.7
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	167.2
[M+Na]+	327.07582	176.4
[M-H]-	303.07932	173.1
[M+NH4]+	322.12042	182.9
[M+K]+	343.04976	171.0
[M+H-H2O]+	287.08386	160.8
[M+HCOO]-	349.08480	184.4
[M+CH3COO]-	363.10045	203.0
[M+Na-2H]-	325.06127	168.8
[M]+	304.08605	172.3
[M]-	304.08715	172.3

Literature stripe

literature stripe

Patent stripe

patents stripe