CID 131377230

Methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C11H8Br2O2S
SMILES
COC(=O)C1=C(C2=C(S1)C=CC=C2Br)CBr
InChI
InChI=1S/C11H8Br2O2S/c1-15-11(14)10-6(5-12)9-7(13)3-2-4-8(9)16-10/h2-4H,5H2,1H3
InChIKey
MOPLUOBIZQHVEH-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-(bromomethyl)-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.86118 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.86846 145.2
[M+Na]+ 384.85040 159.0
[M-H]- 360.85390 153.9
[M+NH4]+ 379.89500 165.9
[M+K]+ 400.82434 143.6
[M+H-H2O]+ 344.85844 154.4
[M+HCOO]- 406.85938 159.0
[M+CH3COO]- 420.87503 210.2
[M+Na-2H]- 382.83585 150.4
[M]+ 361.86063 184.3
[M]- 361.86173 184.3
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.