CID 11031517

88098-79-7

Structural Information

Molecular Formula

C₁₁H₉ClOS

SMILES

C1=CC=C2C(=C1)C(=CS2)C(=O)CCCl

InChI

InChI=1S/C11H9ClOS/c12-6-5-10(13)9-7-14-11-4-2-1-3-8(9)11/h1-4,7H,5-6H2

InChIKey

NRUAUZRCHDQERU-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-3-yl)-3-chloropropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 224.00627 Da
Monoisotopic Mass: 3.3
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]+	225.01355	145.5
[M+Na]+	246.99549	156.7
[M-H]-	222.99899	151.1
[M+NH4]+	242.04009	168.6
[M+K]+	262.96943	151.5
[M+H-H2O]+	207.00353	141.4
[M+HCOO]-	269.00447	161.3
[M+CH3COO]-	283.02012	159.8
[M+Na-2H]-	244.98094	148.8
[M]+	224.00572	152.2
[M]-	224.00682	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe