CID 2763585

38401-71-7

Structural Information

Molecular Formula

C₁₁H₇ClOS

SMILES

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

InChI

InChI=1S/C11H7ClOS/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-7H

InChIKey

JFAKPLYPDADDKE-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)thiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 47
Patents: 221.99062 Da
Monoisotopic Mass: 3.7
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]+	222.99790	144.8
[M+Na]+	244.97984	156.2
[M-H]-	220.98334	152.8
[M+NH4]+	240.02444	166.9
[M+K]+	260.95378	150.7
[M+H-H2O]+	204.98788	140.0
[M+HCOO]-	266.98882	161.8
[M+CH3COO]-	281.00447	159.4
[M+Na-2H]-	242.96529	146.8
[M]+	221.99007	149.6
[M]-	221.99117	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe