CID 212001

Urea, (benzo(b)thien-3-ylmethyl)-

Structural Information

Molecular Formula

C₁₀H₁₀N₂OS

SMILES

C1=CC=C2C(=C1)C(=CS2)CNC(=O)N

InChI

InChI=1S/C10H10N2OS/c11-10(13)12-5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H3,11,12,13)

InChIKey

FRTDMMCRXBWJED-UHFFFAOYSA-N

Compound name

1-benzothiophen-3-ylmethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 206.05139 Da
Monoisotopic Mass: 1.5
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]+	207.058666	141.0
[M+Na]+	229.040608	150.0
[M-H]-	205.044114	145.8
[M+NH4]+	224.085213	162.8
[M+K]+	245.014548	146.1
[M+H-H2O]+	189.048650	135.3
[M+HCOO]-	251.049591	162.9
[M+CH3COO]-	265.065241	186.8
[M+Na-2H]-	227.026056	145.6
[M]+	206.05084142	142.7
[M]-	206.05193858	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe