CID 131599757

Methyl 3-bromo-1-benzothiophene-7-carboxylate

Structural Information

Molecular Formula
C10H7BrO2S
SMILES
COC(=O)C1=CC=CC2=C1SC=C2Br
InChI
InChI=1S/C10H7BrO2S/c1-13-10(12)7-4-2-3-6-8(11)5-14-9(6)7/h2-5H,1H3
InChIKey
CZJTVKGFMVSTCM-UHFFFAOYSA-N
Compound name
methyl 3-bromo-1-benzothiophene-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.935 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94228 139.0
[M+Na]+ 292.92422 143.0
[M+NH4]+ 287.96882 145.0
[M+K]+ 308.89816 142.9
[M-H]- 268.92772 140.0
[M+Na-2H]- 290.90967 142.6
[M]+ 269.93445 139.2
[M]- 269.93555 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.