CID 96003

6262-87-9

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

CC(C)C1=CC=CC=C1S

InChI

InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3

InChIKey

QEDRUXIMTJVXFL-UHFFFAOYSA-N

Compound name

2-propan-2-ylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 673
Patents: 152.06598 Da
Monoisotopic Mass: 3.4
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]+	153.07326	129.0
[M+Na]+	175.05520	137.3
[M-H]-	151.05870	133.3
[M+NH4]+	170.09980	151.2
[M+K]+	191.02914	135.1
[M+H-H2O]+	135.06324	123.8
[M+HCOO]-	197.06418	147.2
[M+CH3COO]-	211.07983	177.3
[M+Na-2H]-	173.04065	132.0
[M]+	152.06543	130.9
[M]-	152.06653	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe