CID 132398564

Methyl 5-chloro-4-(chloromethyl)thiophene-2-carboxylate

Structural Information

Molecular Formula

C₇H₆Cl₂O₂S

SMILES

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

InChI

InChI=1S/C7H6Cl2O2S/c1-11-7(10)5-2-4(3-8)6(9)12-5/h2H,3H2,1H3

InChIKey

SFNYEXYYNLDDSF-UHFFFAOYSA-N

Compound name

methyl 5-chloro-4-(chloromethyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.94655 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]+	224.953826	142.2
[M+Na]+	246.935768	153.3
[M-H]-	222.939274	146.6
[M+NH4]+	241.980373	164.6
[M+K]+	262.909708	148.9
[M+H-H2O]+	206.943810	139.4
[M+HCOO]-	268.944751	152.8
[M+CH3COO]-	282.960401	183.4
[M+Na-2H]-	244.921216	142.1
[M]+	223.94600142	149.1
[M]-	223.94709858	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.