CID 154699894

Ns00117618

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

C[C@@H](C1=CC2=C(S1)C=C(C=C2)O)NC(=O)N

InChI

InChI=1S/C11H12N2O2S/c1-6(13-11(12)15)9-4-7-2-3-8(14)5-10(7)16-9/h2-6,14H,1H3,(H3,12,13,15)/t6-/m0/s1

InChIKey

QAVLMIJBDWRSOJ-LURJTMIESA-N

Compound name

[(1S)-1-(6-hydroxy-1-benzothiophen-2-yl)ethyl]urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.06195 Da
Monoisotopic Mass: 1.6
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]+	237.069226	149.6
[M+Na]+	259.051168	157.9
[M-H]-	235.054674	153.2
[M+NH4]+	254.095773	169.5
[M+K]+	275.025108	154.1
[M+H-H2O]+	219.059210	144.1
[M+HCOO]-	281.060151	168.6
[M+CH3COO]-	295.075801	191.7
[M+Na-2H]-	257.036616	151.6
[M]+	236.06140142	151.0
[M]-	236.06249858	151.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.