CID 11065610

110046-60-1

Structural Information

Molecular Formula

C₉H₅BrOS₂

SMILES

C1=C(SC(=C1)C2=CC=C(S2)Br)C=O

InChI

InChI=1S/C9H5BrOS2/c10-9-4-3-8(13-9)7-2-1-6(5-11)12-7/h1-5H

InChIKey

NTHMTYNJFSUBMF-UHFFFAOYSA-N

Compound name

5-(5-bromothiophen-2-yl)thiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 271.8965 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]+	272.90378	138.8
[M+Na]+	294.88572	156.1
[M-H]-	270.88922	150.4
[M+NH4]+	289.93032	164.3
[M+K]+	310.85966	143.8
[M+H-H2O]+	254.89376	141.2
[M+HCOO]-	316.89470	156.3
[M+CH3COO]-	330.91035	156.6
[M+Na-2H]-	292.87117	141.4
[M]+	271.89595	162.8
[M]-	271.89705	162.8

Literature stripe

literature stripe

Patent stripe

patents stripe