CID 12403315

Methyl 2-(5-bromothiophen-2-yl)acetate

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

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

InChI

InChI=1S/C7H7BrO2S/c1-10-7(9)4-5-2-3-6(8)11-5/h2-3H,4H2,1H3

InChIKey

KEYPHZZYKZVXLU-UHFFFAOYSA-N

Compound name

methyl 2-(5-bromothiophen-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 233.93501 Da
Monoisotopic Mass: 2.5
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	134.6
[M+Na]+	256.92423	136.3
[M+NH4]+	251.96883	139.7
[M+K]+	272.89817	137.1
[M-H]-	232.92773	134.4
[M+Na-2H]-	254.90968	136.6
[M]+	233.93446	133.8
[M]-	233.93556	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe