CID 45036822

721920-84-9

Structural Information

Molecular Formula

C₁₀H₆ClNOS

SMILES

C1=CC(=CC=C1C2=NC=C(S2)C=O)Cl

InChI

InChI=1S/C10H6ClNOS/c11-8-3-1-7(2-4-8)10-12-5-9(6-13)14-10/h1-6H

InChIKey

QJHQBOBUAOFVLH-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-1,3-thiazole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 222.98586 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]+	223.99314	143.9
[M+Na]+	245.97508	155.7
[M-H]-	221.97858	150.6
[M+NH4]+	241.01968	164.6
[M+K]+	261.94902	150.4
[M+H-H2O]+	205.98312	138.2
[M+HCOO]-	267.98406	159.9
[M+CH3COO]-	281.99971	158.2
[M+Na-2H]-	243.96053	146.3
[M]+	222.98531	148.7
[M]-	222.98641	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe