CID 10657377

88048-78-6

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

COC(=O)C1=C(SC=C1)CBr

InChI

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

InChIKey

NLVXMLSUIYSGDS-UHFFFAOYSA-N

Compound name

methyl 2-(bromomethyl)thiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 233.93501 Da
Monoisotopic Mass: 2.0
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	136.4
[M+Na]+	256.92423	149.6
[M-H]-	232.92773	143.7
[M+NH4]+	251.96883	160.6
[M+K]+	272.89817	139.2
[M+H-H2O]+	216.93227	137.4
[M+HCOO]-	278.93321	154.7
[M+CH3COO]-	292.94886	184.1
[M+Na-2H]-	254.90968	140.1
[M]+	233.93446	158.9
[M]-	233.93556	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe