CID 67492824

Refchem:894122

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: 21
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]+	211.078736	145.3
[M+Na]+	233.060678	153.3
[M-H]-	209.064184	149.5
[M+NH4]+	228.105283	165.1
[M+K]+	249.034618	151.4
[M+H-H2O]+	193.068720	139.9
[M+HCOO]-	255.069661	162.1
[M+CH3COO]-	269.085311	185.3
[M+Na-2H]-	231.046126	148.1
[M]+	210.07091142	149.4
[M]-	210.07200858	149.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe