CID 2735824

3-chlorothiophene-2-carbonyl chloride

Structural Information

Molecular Formula

C₅H₂Cl₂OS

SMILES

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

InChI

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

InChIKey

GCPHKTQMABHWPY-UHFFFAOYSA-N

Compound name

3-chlorothiophene-2-carbonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 414
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]+	180.92761	130.9
[M+Na]+	202.90955	142.0
[M-H]-	178.91305	135.1
[M+NH4]+	197.95415	154.6
[M+K]+	218.88349	137.6
[M+H-H2O]+	162.91759	128.2
[M+HCOO]-	224.91853	141.8
[M+CH3COO]-	238.93418	175.2
[M+Na-2H]-	200.89500	132.2
[M]+	179.91978	135.3
[M]-	179.92088	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe