CID 19000354

3-tert-butylthiophenol

Structural Information

Molecular Formula

C₁₀H₁₄S

SMILES

CC(C)(C)C1=CC(=CC=C1)S

InChI

InChI=1S/C10H14S/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3

InChIKey

JIBAYVMQQFJSGC-UHFFFAOYSA-N

Compound name

3-tert-butylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 278
Patents: 166.08162 Da
Monoisotopic Mass: 3.7
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]+	167.08890	134.0
[M+Na]+	189.07084	142.7
[M-H]-	165.07434	138.4
[M+NH4]+	184.11544	155.9
[M+K]+	205.04478	140.2
[M+H-H2O]+	149.07888	129.1
[M+HCOO]-	211.07982	151.5
[M+CH3COO]-	225.09547	179.2
[M+Na-2H]-	187.05629	138.3
[M]+	166.08107	136.3
[M]-	166.08217	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe