CID 2777567

Methyl 3-chloro-4-methylthiophene-2-carboxylate

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

CC1=CSC(=C1Cl)C(=O)OC

InChI

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

InChIKey

BUFSIDWTJVUAER-UHFFFAOYSA-N

Compound name

methyl 3-chloro-4-methylthiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 79
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]+	190.99281	135.8
[M+Na]+	212.97475	146.8
[M-H]-	188.97825	140.8
[M+NH4]+	208.01935	159.3
[M+K]+	228.94869	143.8
[M+H-H2O]+	172.98279	132.3
[M+HCOO]-	234.98373	151.5
[M+CH3COO]-	248.99938	178.7
[M+Na-2H]-	210.96020	136.5
[M]+	189.98498	142.0
[M]-	189.98608	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe