CID 67492824

Tert-butyl 4-sulfanylbenzoate

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

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

InChI

InChI=1S/C11H14O2S/c1-11(2,3)13-10(12)8-4-6-9(14)7-5-8/h4-7,14H,1-3H3

InChIKey

NXFXVANWAGEUDA-UHFFFAOYSA-N

Compound name

tert-butyl 4-sulfanylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 210.07146 Da
Monoisotopic Mass: 2.9
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]+	211.07874	147.5
[M+Na]+	233.06068	159.3
[M+NH4]+	228.10528	156.0
[M+K]+	249.03462	151.8
[M-H]-	209.06418	149.0
[M+Na-2H]-	231.04613	153.2
[M]+	210.07091	150.2
[M]-	210.07201	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe