CID 546271

36760-43-7

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(C)(C)OC(=O)SC1=CC=CC=C1

InChI

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

InChIKey

IGRMSXXOLUAPSN-UHFFFAOYSA-N

Compound name

tert-butyl phenylsulfanylformate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 210.07146 Da
Monoisotopic Mass: 3.6
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	146.5
[M+Na]+	233.060678	153.8
[M-H]-	209.064184	150.4
[M+NH4]+	228.105283	166.2
[M+K]+	249.034618	151.8
[M+H-H2O]+	193.068720	141.0
[M+HCOO]-	255.069661	163.4
[M+CH3COO]-	269.085311	183.5
[M+Na-2H]-	231.046126	150.0
[M]+	210.07091142	150.2
[M]-	210.07200858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe