CID 841792

3-isobutoxybenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₄O₃

SMILES

CC(C)COC1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C11H14O3/c1-8(2)7-14-10-5-3-4-9(6-10)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

InChIKey

HNFBIJQQSNTRRR-UHFFFAOYSA-N

Compound name

3-(2-methylpropoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 42
Patents: 194.0943 Da
Monoisotopic Mass: 3.4
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]+	195.10158	142.2
[M+Na]+	217.08352	153.6
[M+NH4]+	212.12812	149.5
[M+K]+	233.05746	148.6
[M-H]-	193.08702	142.9
[M+Na-2H]-	215.06897	147.5
[M]+	194.09375	143.8
[M]-	194.09485	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe