CID 89948

22964-00-7

Structural Information

Molecular Formula

C₁₀H₁₀BrNS

SMILES

C1=CC2=C(C=C1Br)C(=CS2)CCN

InChI

InChI=1S/C10H10BrNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3-4,12H2

InChIKey

SEXNAPSWYWOETP-UHFFFAOYSA-N

Compound name

2-(5-bromo-1-benzothiophen-3-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 254.97173 Da
Monoisotopic Mass: 3.0
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]+	255.97901	141.1
[M+Na]+	277.96095	155.4
[M-H]-	253.96445	148.9
[M+NH4]+	273.00555	165.4
[M+K]+	293.93489	142.6
[M+H-H2O]+	237.96899	141.9
[M+HCOO]-	299.96993	160.5
[M+CH3COO]-	313.98558	157.3
[M+Na-2H]-	275.94640	147.0
[M]+	254.97118	162.4
[M]-	254.97228	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe