CID 503644

Chembl165287

Structural Information

Molecular Formula

C₂₀H₁₇NO₃S

SMILES

C1=CC=C(C=C1)CCOC(=S)N(C2=CC=CC=C2)C(=O)C3=CC=CO3

InChI

InChI=1S/C20H17NO3S/c22-19(18-12-7-14-23-18)21(17-10-5-2-6-11-17)20(25)24-15-13-16-8-3-1-4-9-16/h1-12,14H,13,15H2

InChIKey

MQDMRGAFVCZTEC-UHFFFAOYSA-N

Compound name

O-(2-phenylethyl) N-(furan-2-carbonyl)-N-phenylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 351.09293 Da
Monoisotopic Mass: 5.1
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]+	352.100206	185.6
[M+Na]+	374.082148	190.7
[M-H]-	350.085654	197.1
[M+NH4]+	369.126753	199.0
[M+K]+	390.056088	188.2
[M+H-H2O]+	334.090190	177.1
[M+HCOO]-	396.091131	204.9
[M+CH3COO]-	410.106781	211.9
[M+Na-2H]-	372.067596	185.8
[M]+	351.09238142	189.7
[M]-	351.09347858	189.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.