CID 615313

34576-86-8

Structural Information

Molecular Formula

C₉H₃Cl₃OS

SMILES

C1=CC2=C(C(=C1)Cl)C(=C(S2)C(=O)Cl)Cl

InChI

InChI=1S/C9H3Cl3OS/c10-4-2-1-3-5-6(4)7(11)8(14-5)9(12)13/h1-3H

InChIKey

FABCCQHAVXFNMK-UHFFFAOYSA-N

Compound name

3,4-dichloro-1-benzothiophene-2-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 263.89703 Da
Monoisotopic Mass: 5.0
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]+	264.90431	148.8
[M+Na]+	286.88625	162.3
[M-H]-	262.88975	153.4
[M+NH4]+	281.93085	170.8
[M+K]+	302.86019	155.8
[M+H-H2O]+	246.89429	146.9
[M+HCOO]-	308.89523	154.5
[M+CH3COO]-	322.91088	162.4
[M+Na-2H]-	284.87170	150.0
[M]+	263.89648	156.1
[M]-	263.89758	156.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe