CID 15896279

4-chlorothiophene-2-carbonyl chloride

Structural Information

Molecular Formula

C₅H₂Cl₂OS

SMILES

C1=C(SC=C1Cl)C(=O)Cl

InChI

InChI=1S/C5H2Cl2OS/c6-3-1-4(5(7)8)9-2-3/h1-2H

InChIKey

LRSUMIDCSTUMHW-UHFFFAOYSA-N

Compound name

4-chlorothiophene-2-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 179.92033 Da
Monoisotopic Mass: 3.1
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]+	180.927606	130.9
[M+Na]+	202.909548	142.0
[M-H]-	178.913054	135.1
[M+NH4]+	197.954153	154.6
[M+K]+	218.883488	137.6
[M+H-H2O]+	162.917590	128.2
[M+HCOO]-	224.918531	141.8
[M+CH3COO]-	238.934181	175.2
[M+Na-2H]-	200.894996	132.2
[M]+	179.91978142	135.3
[M]-	179.92087858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe