CID 11105960

S-phenyl thioisobutyrate

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

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

InChI

InChI=1S/C10H12OS/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

QBSNMPRRAPQQJL-UHFFFAOYSA-N

Compound name

S-phenyl 2-methylpropanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 180.06088 Da
Monoisotopic Mass: 3.3
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]+	181.068156	137.7
[M+Na]+	203.050098	144.7
[M-H]-	179.053604	141.5
[M+NH4]+	198.094703	158.3
[M+K]+	219.024038	142.5
[M+H-H2O]+	163.058140	132.0
[M+HCOO]-	225.059081	155.0
[M+CH3COO]-	239.074731	180.4
[M+Na-2H]-	201.035546	139.7
[M]+	180.06033142	139.6
[M]-	180.06142858	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe