CID 22494089

2-chloro-4-isopropoxybenzoic acid

Structural Information

Molecular Formula

C₁₀H₁₁ClO₃

SMILES

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

InChI

InChI=1S/C10H11ClO3/c1-6(2)14-7-3-4-8(10(12)13)9(11)5-7/h3-6H,1-2H3,(H,12,13)

InChIKey

ACGZKCQTHXAZOX-UHFFFAOYSA-N

Compound name

2-chloro-4-propan-2-yloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 214.03967 Da
Monoisotopic Mass: 3.0
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]+	215.04695	141.1
[M+Na]+	237.02889	150.0
[M-H]-	213.03239	143.9
[M+NH4]+	232.07349	160.3
[M+K]+	253.00283	147.0
[M+H-H2O]+	197.03693	136.9
[M+HCOO]-	259.03787	158.3
[M+CH3COO]-	273.05352	184.8
[M+Na-2H]-	235.01434	144.2
[M]+	214.03912	144.8
[M]-	214.04022	144.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe