CID 2824065

Methyl 5-bromobenzo[b]thiophene-2-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

219
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

literature stripe

Patent stripe

patents stripe