CID 16100178

851547-78-9

Structural Information

Molecular Formula

SMILES

C1=CSC=C1CC(=O)CCl

InChI

InChI=1S/C7H7ClOS/c8-4-7(9)3-6-1-2-10-5-6/h1-2,5H,3-4H2

InChIKey

IITPTOODLRHTDB-UHFFFAOYSA-N

Compound name

1-chloro-3-thiophen-3-ylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 173.99062 Da
Monoisotopic Mass: 1.8
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]+	174.99790	134.5
[M+Na]+	196.97984	146.2
[M+NH4]+	192.02444	144.3
[M+K]+	212.95378	139.1
[M-H]-	172.98334	136.3
[M+Na-2H]-	194.96529	139.9
[M]+	173.99007	137.3
[M]-	173.99117	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe