CID 2735548

2-bromo-5-chloro-3-methylbenzo[b]thiophene

Structural Information

Molecular Formula
C9H6BrClS
SMILES
CC1=C(SC2=C1C=C(C=C2)Cl)Br
InChI
InChI=1S/C9H6BrClS/c1-5-7-4-6(11)2-3-8(7)12-9(5)10/h2-4H,1H3
InChIKey
RWFPSUKDYYBMHU-UHFFFAOYSA-N
Compound name
2-bromo-5-chloro-3-methyl-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

259.90622 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.91350 138.0
[M+Na]+ 282.89544 155.6
[M-H]- 258.89894 147.2
[M+NH4]+ 277.94004 164.1
[M+K]+ 298.86938 142.0
[M+H-H2O]+ 242.90348 141.0
[M+HCOO]- 304.90442 153.2
[M+CH3COO]- 318.92007 155.7
[M+Na-2H]- 280.88089 144.0
[M]+ 259.90567 162.8
[M]- 259.90677 162.8
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