CID 15812442

896618-56-7

Structural Information

Molecular Formula

C₁₁H₇ClOS

SMILES

C1=CC(=CC=C1C(=O)C2=CSC=C2)Cl

InChI

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

InChIKey

IFRXOWGOSPXHTG-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)-thiophen-3-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 221.99062 Da
Monoisotopic Mass: 3.5
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	145.5
[M+Na]+	244.97984	155.7
[M-H]-	220.98334	153.2
[M+NH4]+	240.02444	167.1
[M+K]+	260.95378	150.6
[M+H-H2O]+	204.98788	140.5
[M+HCOO]-	266.98882	161.4
[M+CH3COO]-	281.00447	159.6
[M+Na-2H]-	242.96529	147.0
[M]+	221.99007	149.3
[M]-	221.99117	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe