CID 22474078

6-bromo-benzo[b]thiophene-2-carboxylic acid methyl ester

Structural Information

Molecular Formula
C10H7BrO2S
SMILES
COC(=O)C1=CC2=C(S1)C=C(C=C2)Br
InChI
InChI=1S/C10H7BrO2S/c1-13-10(12)9-4-6-2-3-7(11)5-8(6)14-9/h2-5H,1H3
InChIKey
SFDVDNLBYGHFNF-UHFFFAOYSA-N
Compound name
methyl 6-bromo-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

269.935 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.94228 143.5
[M+Na]+ 292.92422 158.4
[M-H]- 268.92772 152.1
[M+NH4]+ 287.96882 167.7
[M+K]+ 308.89816 147.3
[M+H-H2O]+ 252.93226 145.0
[M+HCOO]- 314.93320 162.3
[M+CH3COO]- 328.94885 190.8
[M+Na-2H]- 290.90967 149.0
[M]+ 269.93445 167.8
[M]- 269.93555 167.8
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

patents stripe