CID 34249

41548-52-1

Structural Information

Molecular Formula

C₁₂H₁₅NOS

SMILES

CN(C)CCC1=CSC2=C1C=C(C=C2)O

InChI

InChI=1S/C12H15NOS/c1-13(2)6-5-9-8-15-12-4-3-10(14)7-11(9)12/h3-4,7-8,14H,5-6H2,1-2H3

InChIKey

LNSNJDNSHSTQTL-UHFFFAOYSA-N

Compound name

3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 221.08743 Da
Monoisotopic Mass: 2.9
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]+	222.09471	147.2
[M+Na]+	244.07665	156.8
[M-H]-	220.08015	152.8
[M+NH4]+	239.12125	169.5
[M+K]+	260.05059	153.5
[M+H-H2O]+	204.08469	141.8
[M+HCOO]-	266.08563	167.9
[M+CH3COO]-	280.10128	191.2
[M+Na-2H]-	242.06210	150.5
[M]+	221.08688	152.6
[M]-	221.08798	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe