CID 92135113

Tert-butyl 2-fluoro-6-methylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₅FO₂

SMILES

CC1=C(C(=CC=C1)F)C(=O)OC(C)(C)C

InChI

InChI=1S/C12H15FO2/c1-8-6-5-7-9(13)10(8)11(14)15-12(2,3)4/h5-7H,1-4H3

InChIKey

GGQHFGHCNVOXBO-UHFFFAOYSA-N

Compound name

tert-butyl 2-fluoro-6-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 210.1056 Da
Monoisotopic Mass: 3.2
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]+	211.11288	147.9
[M+Na]+	233.09482	159.5
[M+NH4]+	228.13942	155.1
[M+K]+	249.06876	154.1
[M-H]-	209.09832	147.6
[M+Na-2H]-	231.08027	153.1
[M]+	210.10505	149.4
[M]-	210.10615	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe