CID 50989105

1305710-68-2

Structural Information

Molecular Formula
C11H8BrFO2S
SMILES
COC(=O)C1=C(C2=C(C=CC=C2S1)F)CBr
InChI
InChI=1S/C11H8BrFO2S/c1-15-11(14)10-6(5-12)9-7(13)3-2-4-8(9)16-10/h2-4H,5H2,1H3
InChIKey
ZLVITCPACQIDNY-UHFFFAOYSA-N
Compound name
methyl 3-(bromomethyl)-4-fluoro-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.94125 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.94853 150.9
[M+Na]+ 324.93047 166.1
[M-H]- 300.93397 158.3
[M+NH4]+ 319.97507 174.0
[M+K]+ 340.90441 154.3
[M+H-H2O]+ 284.93851 151.4
[M+HCOO]- 346.93945 168.3
[M+CH3COO]- 360.95510 197.2
[M+Na-2H]- 322.91592 154.7
[M]+ 301.94070 174.9
[M]- 301.94180 174.9
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.