CID 589473

Methyl 5-chlorothiophene-2-carboxylate

Structural Information

Molecular Formula

C₆H₅ClO₂S

SMILES

COC(=O)C1=CC=C(S1)Cl

InChI

InChI=1S/C6H5ClO2S/c1-9-6(8)4-2-3-5(7)10-4/h2-3H,1H3

InChIKey

SQVGSFPLDUMEDG-UHFFFAOYSA-N

Compound name

methyl 5-chlorothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 175.96988 Da
Monoisotopic Mass: 2.8
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]+	176.97716	133.2
[M+Na]+	198.95910	145.0
[M+NH4]+	194.00370	142.5
[M+K]+	214.93304	138.8
[M-H]-	174.96260	134.5
[M+Na-2H]-	196.94455	138.1
[M]+	175.96933	135.9
[M]-	175.97043	135.9

Literature stripe

literature stripe

Patent stripe

patents stripe