CID 12926494

Methyl 5-(chloromethyl)thiophene-3-carboxylate

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

COC(=O)C1=CSC(=C1)CCl

InChI

InChI=1S/C7H7ClO2S/c1-10-7(9)5-2-6(3-8)11-4-5/h2,4H,3H2,1H3

InChIKey

NKSDIKYUNDQYSA-UHFFFAOYSA-N

Compound name

methyl 5-(chloromethyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 189.98553 Da
Monoisotopic Mass: 1.9
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]+	190.99281	136.8
[M+Na]+	212.97475	147.0
[M-H]-	188.97825	141.4
[M+NH4]+	208.01935	160.0
[M+K]+	228.94869	143.9
[M+H-H2O]+	172.98279	133.0
[M+HCOO]-	234.98373	152.6
[M+CH3COO]-	248.99938	177.5
[M+Na-2H]-	210.96020	138.0
[M]+	189.98498	142.7
[M]-	189.98608	142.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe