CID 2826352

Maybridge3_004710

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S

SMILES

COC(=S)NC(=O)C=CC1=CC=CC=C1

InChI

InChI=1S/C11H11NO2S/c1-14-11(15)12-10(13)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,15)

InChIKey

VUVQZSPVIJBPQF-UHFFFAOYSA-N

Compound name

O-methyl N-(3-phenylprop-2-enoyl)carbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 221.05106 Da
Monoisotopic Mass: 2.4
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]+	222.058336	149.0
[M+Na]+	244.040278	155.2
[M-H]-	220.043784	152.5
[M+NH4]+	239.084883	167.4
[M+K]+	260.014218	151.8
[M+H-H2O]+	204.048320	142.5
[M+HCOO]-	266.049261	167.5
[M+CH3COO]-	280.064911	186.4
[M+Na-2H]-	242.025726	150.9
[M]+	221.05051142	150.1
[M]-	221.05160858	150.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.