CID 13727591

4192-32-9

Structural Information

Molecular Formula

C₈H₇BrO₃S

SMILES

COC(=O)C1=CC=C(S1)C(=O)CBr

InChI

InChI=1S/C8H7BrO3S/c1-12-8(11)7-3-2-6(13-7)5(10)4-9/h2-3H,4H2,1H3

InChIKey

KKPYVZJBLYIYRX-UHFFFAOYSA-N

Compound name

methyl 5-(2-bromoacetyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 261.92993 Da
Monoisotopic Mass: 2.6
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]+	262.93721	140.2
[M+Na]+	284.91915	141.0
[M+NH4]+	279.96375	144.3
[M+K]+	300.89309	142.7
[M-H]-	260.92265	139.1
[M+Na-2H]-	282.90460	141.3
[M]+	261.92938	139.0
[M]-	261.93048	139.0

Literature stripe

literature stripe

Patent stripe

patents stripe