CID 50989116

Methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

Structural Information

Molecular Formula

C₈H₉ClO₂S

SMILES

CC1=C(C=C(S1)C(=O)OC)CCl

InChI

InChI=1S/C8H9ClO2S/c1-5-6(4-9)3-7(12-5)8(10)11-2/h3H,4H2,1-2H3

InChIKey

HXVNRRSHOFMWMG-UHFFFAOYSA-N

Compound name

methyl 4-(chloromethyl)-5-methylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.00117 Da
Monoisotopic Mass: 2.6
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]+	205.008446	140.5
[M+Na]+	226.990388	151.0
[M-H]-	202.993894	145.3
[M+NH4]+	222.034993	163.4
[M+K]+	242.964328	147.7
[M+H-H2O]+	186.998430	136.7
[M+HCOO]-	248.999371	155.8
[M+CH3COO]-	263.015021	181.7
[M+Na-2H]-	224.975836	140.6
[M]+	204.00062142	147.0
[M]-	204.00171858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.