CID 2120351

750624-69-2

Structural Information

Molecular Formula

C₁₀H₆BrNOS

SMILES

C1=CC(=CC(=C1)Br)C2=NC(=CS2)C=O

InChI

InChI=1S/C10H6BrNOS/c11-8-3-1-2-7(4-8)10-12-9(5-13)6-14-10/h1-6H

InChIKey

YNXSRZKASQSOPO-UHFFFAOYSA-N

Compound name

2-(3-bromophenyl)-1,3-thiazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 266.93536 Da
Monoisotopic Mass: 3.1
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]+	267.94264	141.1
[M+Na]+	289.92458	155.7
[M-H]-	265.92808	150.5
[M+NH4]+	284.96918	163.1
[M+K]+	305.89852	143.7
[M+H-H2O]+	249.93262	141.6
[M+HCOO]-	311.93356	159.9
[M+CH3COO]-	325.94921	157.5
[M+Na-2H]-	287.91003	146.1
[M]+	266.93481	162.8
[M]-	266.93591	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe