CID 21842

5628-90-0

Structural Information

Molecular Formula

C₉H₁₁NO₂S

SMILES

C1=CC=C(C=C1)NC(=O)SCCO

InChI

InChI=1S/C9H11NO2S/c11-6-7-13-9(12)10-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,10,12)

InChIKey

WYENFOLZWFFYQG-UHFFFAOYSA-N

Compound name

S-(2-hydroxyethyl) N-phenylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.05106 Da
Monoisotopic Mass: 1.4
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]+	198.05834	141.4
[M+Na]+	220.04028	151.6
[M+NH4]+	215.08488	149.5
[M+K]+	236.01422	144.0
[M-H]-	196.04378	143.2
[M+Na-2H]-	218.02573	147.0
[M]+	197.05051	143.6
[M]-	197.05161	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.