CID 124389532

Ns00117142

Structural Information

Molecular Formula

C₁₁H₁₂N₂OS

SMILES

C[C@@H](C1=CC2=CC=CC=C2S1)NC(=O)N

InChI

InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)/t7-/m0/s1

InChIKey

CKVDCQYUEYONIA-ZETCQYMHSA-N

Compound name

[(1S)-1-(1-benzothiophen-2-yl)ethyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 21
Patents: 220.06703 Da
Monoisotopic Mass: 1.9
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]+	221.07431	146.5
[M+Na]+	243.05625	154.7
[M-H]-	219.05975	151.3
[M+NH4]+	238.10085	167.7
[M+K]+	259.03019	151.2
[M+H-H2O]+	203.06429	140.7
[M+HCOO]-	265.06523	167.0
[M+CH3COO]-	279.08088	190.7
[M+Na-2H]-	241.04170	149.5
[M]+	220.06648	148.0
[M]-	220.06758	148.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.