CID 821864

3-bromo-2-methyl-1-benzothiophene

Structural Information

Molecular Formula
C9H7BrS
SMILES
CC1=C(C2=CC=CC=C2S1)Br
InChI
InChI=1S/C9H7BrS/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5H,1H3
InChIKey
WFTBGTKQMKDPOQ-UHFFFAOYSA-N
Compound name
3-bromo-2-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
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

literature stripe

Patent stripe

patents stripe