CID 4190811

893735-05-2

Structural Information

Molecular Formula

C₁₂H₉ClOS

SMILES

CC(=O)C1=CC=C(S1)C2=CC=CC=C2Cl

InChI

InChI=1S/C12H9ClOS/c1-8(14)11-6-7-12(15-11)9-4-2-3-5-10(9)13/h2-7H,1H3

InChIKey

BFYUAUAWCRMZSS-UHFFFAOYSA-N

Compound name

1-[5-(2-chlorophenyl)thiophen-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.00627 Da
Monoisotopic Mass: 3.9
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]+	237.01355	149.4
[M+Na]+	258.99549	160.0
[M-H]-	234.99899	157.2
[M+NH4]+	254.04009	170.8
[M+K]+	274.96943	154.6
[M+H-H2O]+	219.00353	144.5
[M+HCOO]-	281.00447	165.0
[M+CH3COO]-	295.02012	187.8
[M+Na-2H]-	256.98094	149.8
[M]+	236.00572	153.9
[M]-	236.00682	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe