CID 82507

Einecs 233-613-9

Structural Information

Molecular Formula

C₁₀H₁₂OS

SMILES

CCSC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C10H12OS/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

IMCBPLIREFBOKS-UHFFFAOYSA-N

Compound name

S-ethyl 2-phenylethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 180.06088 Da
Monoisotopic Mass: 2.6
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]+	181.068156	137.5
[M+Na]+	203.050098	144.9
[M-H]-	179.053604	141.3
[M+NH4]+	198.094703	158.2
[M+K]+	219.024038	142.2
[M+H-H2O]+	163.058140	131.8
[M+HCOO]-	225.059081	156.0
[M+CH3COO]-	239.074731	179.6
[M+Na-2H]-	201.035546	140.7
[M]+	180.06033142	140.1
[M]-	180.06142858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe