CID 28994466

3-[(tert-butoxy)methyl]benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)(C)OCC1=CC(=CC=C1)C(=O)O

InChI

InChI=1S/C12H16O3/c1-12(2,3)15-8-9-5-4-6-10(7-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)

InChIKey

REINYELBZOKHNY-UHFFFAOYSA-N

Compound name

3-[(2-methylpropan-2-yl)oxymethyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.10994 Da
Monoisotopic Mass: 2.3
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]+	209.117216	146.1
[M+Na]+	231.099158	153.2
[M-H]-	207.102664	148.5
[M+NH4]+	226.143763	164.6
[M+K]+	247.073098	151.6
[M+H-H2O]+	191.107200	140.8
[M+HCOO]-	253.108141	166.5
[M+CH3COO]-	267.123791	184.6
[M+Na-2H]-	229.084606	151.1
[M]+	208.10939142	148.1
[M]-	208.11048858	148.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe