CID 804107

7611-60-1

Structural Information

Molecular Formula

C₁₁H₁₄O₂S

SMILES

CC(C)(C)SC1=CC=CC=C1C(=O)O

InChI

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

InChIKey

DNHZXAWPEMAWPW-UHFFFAOYSA-N

Compound name

2-tert-butylsulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
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	145.6
[M+Na]+	233.060678	153.1
[M-H]-	209.064184	148.3
[M+NH4]+	228.105283	164.6
[M+K]+	249.034618	150.2
[M+H-H2O]+	193.068720	140.5
[M+HCOO]-	255.069661	160.8
[M+CH3COO]-	269.085311	183.3
[M+Na-2H]-	231.046126	148.0
[M]+	210.07091142	147.9
[M]-	210.07200858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe