CID 53404169

383142-67-4

Structural Information

Molecular Formula

C₁₀H₆BrNOS

SMILES

C1=CC(=CC=C1C2=CSC(=N2)C=O)Br

InChI

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

InChIKey

KWYHBOLLADFDBQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.93536 Da
Monoisotopic Mass: 3.4
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]+	267.942636	141.1
[M+Na]+	289.924578	155.7
[M-H]-	265.928084	150.5
[M+NH4]+	284.969183	163.1
[M+K]+	305.898518	143.7
[M+H-H2O]+	249.932620	141.6
[M+HCOO]-	311.933561	159.9
[M+CH3COO]-	325.949211	157.5
[M+Na-2H]-	287.910026	146.1
[M]+	266.93481142	162.8
[M]-	266.93590858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe