CID 59715379

5-bromo-7-methylbenzo[b]thiophene

Structural Information

Molecular Formula
C9H7BrS
SMILES
CC1=CC(=CC2=C1SC=C2)Br
InChI
InChI=1S/C9H7BrS/c1-6-4-8(10)5-7-2-3-11-9(6)7/h2-5H,1H3
InChIKey
NWIWVKHDCCPTOV-UHFFFAOYSA-N
Compound name
5-bromo-7-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

225.94518 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.952456 132.4
[M+Na]+ 248.934398 148.3
[M-H]- 224.937904 141.3
[M+NH4]+ 243.979003 158.6
[M+K]+ 264.908338 136.6
[M+H-H2O]+ 208.942440 134.5
[M+HCOO]- 270.943381 152.0
[M+CH3COO]- 284.959031 150.1
[M+Na-2H]- 246.919846 139.4
[M]+ 225.94463142 155.1
[M]- 225.94572858 155.1
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