CID 31583

22964-04-1

Structural Information

Molecular Formula

C₁₂H₁₄BrNS

SMILES

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

InChI

InChI=1S/C12H14BrNS/c1-14(2)6-5-9-8-15-12-4-3-10(13)7-11(9)12/h3-4,7-8H,5-6H2,1-2H3

InChIKey

XEZUDHLQTMLRQR-UHFFFAOYSA-N

Compound name

2-(5-bromo-1-benzothiophen-3-yl)-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 283.00302 Da
Monoisotopic Mass: 3.9
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]+	284.010296	150.3
[M+Na]+	305.992238	163.9
[M-H]-	281.995744	159.6
[M+NH4]+	301.036843	174.4
[M+K]+	321.966178	152.3
[M+H-H2O]+	266.000280	150.5
[M+HCOO]-	328.001221	170.0
[M+CH3COO]-	342.016871	201.0
[M+Na-2H]-	303.977686	155.4
[M]+	283.00247142	174.3
[M]-	283.00356858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe