CID 14760326

Tert-butyl 4-(hydroxymethyl)benzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)CO

InChI

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

InChIKey

MGMZECMXYCZYSQ-UHFFFAOYSA-N

Compound name

tert-butyl 4-(hydroxymethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 208.10994 Da
Monoisotopic Mass: 2.2
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	146.3
[M+Na]+	231.099158	153.5
[M-H]-	207.102664	148.8
[M+NH4]+	226.143763	164.9
[M+K]+	247.073098	151.9
[M+H-H2O]+	191.107200	141.1
[M+HCOO]-	253.108141	166.8
[M+CH3COO]-	267.123791	183.9
[M+Na-2H]-	229.084606	151.3
[M]+	208.10939142	148.2
[M]-	208.11048858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe