CID 25600

13012-93-6

Structural Information

Molecular Formula

C₁₀H₁₁NOS

SMILES

C1=CC2=C(C=C1O)C(=CS2)CCN

InChI

InChI=1S/C10H11NOS/c11-4-3-7-6-13-10-2-1-8(12)5-9(7)10/h1-2,5-6,12H,3-4,11H2

InChIKey

ONTWCYDBNXHETF-UHFFFAOYSA-N

Compound name

3-(2-aminoethyl)-1-benzothiophen-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 193.05614 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]+	194.06342	137.6
[M+Na]+	216.04536	148.0
[M-H]-	192.04886	141.4
[M+NH4]+	211.08996	160.0
[M+K]+	232.01930	143.4
[M+H-H2O]+	176.05340	132.8
[M+HCOO]-	238.05434	157.9
[M+CH3COO]-	252.06999	151.6
[M+Na-2H]-	214.03081	141.6
[M]+	193.05559	140.0
[M]-	193.05669	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe