CID 37818645

944709-72-2

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

CC1=CC(=C(S1)Br)C(=O)OC

InChI

InChI=1S/C7H7BrO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,1-2H3

InChIKey

ROKSORSRSUAPHR-UHFFFAOYSA-N

Compound name

methyl 2-bromo-5-methylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 233.93501 Da
Monoisotopic Mass: 2.9
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]+	234.94229	135.3
[M+Na]+	256.92423	149.3
[M-H]-	232.92773	142.9
[M+NH4]+	251.96883	159.8
[M+K]+	272.89817	138.9
[M+H-H2O]+	216.93227	136.6
[M+HCOO]-	278.93321	153.6
[M+CH3COO]-	292.94886	185.2
[M+Na-2H]-	254.90968	138.5
[M]+	233.93446	158.1
[M]-	233.93556	158.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe