CID 527819

4-isopropoxy-3-chlorophenylacetic acid

Structural Information

Molecular Formula

C₁₁H₁₃ClO₃

SMILES

CC(C)OC1=C(C=C(C=C1)CC(=O)O)Cl

InChI

InChI=1S/C11H13ClO3/c1-7(2)15-10-4-3-8(5-9(10)12)6-11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)

InChIKey

IDIYIZMETAUIPJ-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-propan-2-yloxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 228.05533 Da
Monoisotopic Mass: 2.6
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]+	229.062606	145.9
[M+Na]+	251.044548	154.4
[M-H]-	227.048054	148.5
[M+NH4]+	246.089153	164.5
[M+K]+	267.018488	151.1
[M+H-H2O]+	211.052590	141.4
[M+HCOO]-	273.053531	162.7
[M+CH3COO]-	287.069181	187.8
[M+Na-2H]-	249.029996	148.4
[M]+	228.05478142	149.9
[M]-	228.05587858	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe