CID 2759829

26137-07-5

Structural Information

Molecular Formula

C₁₂H₉BrO₂S

SMILES

COC(=O)C1=CC(=CS1)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H9BrO2S/c1-15-12(14)11-6-9(7-16-11)8-2-4-10(13)5-3-8/h2-7H,1H3

InChIKey

DNVMJKVPBOOKHZ-UHFFFAOYSA-N

Compound name

methyl 4-(4-bromophenyl)thiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 295.95065 Da
Monoisotopic Mass: 4.1
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]+	296.95793	152.0
[M+Na]+	318.93987	165.2
[M-H]-	294.94337	162.4
[M+NH4]+	313.98447	173.9
[M+K]+	334.91381	153.8
[M+H-H2O]+	278.94791	152.6
[M+HCOO]-	340.94885	170.4
[M+CH3COO]-	354.96450	195.0
[M+Na-2H]-	316.92532	155.0
[M]+	295.95010	174.5
[M]-	295.95120	174.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe