CID 81446524

Methyl 5-chloro-4-methylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

CC1=C(SC=C1C(=O)OC)Cl

InChI

InChI=1S/C7H7ClO2S/c1-4-5(7(9)10-2)3-11-6(4)8/h3H,1-2H3

InChIKey

FRGPZMUVVNASOX-UHFFFAOYSA-N

Compound name

methyl 5-chloro-4-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.98553 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]+	190.992806	135.8
[M+Na]+	212.974748	146.8
[M-H]-	188.978254	140.8
[M+NH4]+	208.019353	159.3
[M+K]+	228.948688	143.8
[M+H-H2O]+	172.982790	132.3
[M+HCOO]-	234.983731	151.5
[M+CH3COO]-	248.999381	178.7
[M+Na-2H]-	210.960196	136.5
[M]+	189.98498142	142.0
[M]-	189.98607858	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.