CID 13487917

Methyl 4-bromothiophene-3-carboxylate

Structural Information

Molecular Formula

C₆H₅BrO₂S

SMILES

COC(=O)C1=CSC=C1Br

InChI

InChI=1S/C6H5BrO2S/c1-9-6(8)4-2-10-3-5(4)7/h2-3H,1H3

InChIKey

MNOCCIFVTOUKEG-UHFFFAOYSA-N

Compound name

methyl 4-bromothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 67
Patents: 219.91936 Da
Monoisotopic Mass: 2.1
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]+	220.92664	130.2
[M+Na]+	242.90858	132.1
[M+NH4]+	237.95318	135.5
[M+K]+	258.88252	133.1
[M-H]-	218.91208	130.0
[M+Na-2H]-	240.89403	132.5
[M]+	219.91881	129.5
[M]-	219.91991	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe