CID 28456997

341008-33-1

Structural Information

Molecular Formula

C₁₁H₁₀BrNS

SMILES

C1=CC(=CC=C1NCC2=CSC=C2)Br

InChI

InChI=1S/C11H10BrNS/c12-10-1-3-11(4-2-10)13-7-9-5-6-14-8-9/h1-6,8,13H,7H2

InChIKey

PZPUAUJYQPZISQ-UHFFFAOYSA-N

Compound name

4-bromo-N-(thiophen-3-ylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 266.97174 Da
Monoisotopic Mass: 3.8
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]+	267.97902	144.7
[M+Na]+	289.96096	156.9
[M-H]-	265.96446	154.5
[M+NH4]+	285.00556	167.2
[M+K]+	305.93490	144.4
[M+H-H2O]+	249.96900	144.7
[M+HCOO]-	311.96994	164.7
[M+CH3COO]-	325.98559	160.3
[M+Na-2H]-	287.94641	150.1
[M]+	266.97119	164.3
[M]-	266.97229	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe