CID 19800079

3-bromo-5-fluoro-1-benzothiophene

Structural Information

Molecular Formula
C8H4BrFS
SMILES
C1=CC2=C(C=C1F)C(=CS2)Br
InChI
InChI=1S/C8H4BrFS/c9-7-4-11-8-2-1-5(10)3-6(7)8/h1-4H
InChIKey
HORROOAXKGNKAY-UHFFFAOYSA-N
Compound name
3-bromo-5-fluoro-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

229.9201 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.927376 131.1
[M+Na]+ 252.909318 147.5
[M-H]- 228.912824 138.9
[M+NH4]+ 247.953923 157.2
[M+K]+ 268.883258 135.6
[M+H-H2O]+ 212.917360 132.5
[M+HCOO]- 274.918301 150.1
[M+CH3COO]- 288.933951 148.7
[M+Na-2H]- 250.894766 138.0
[M]+ 229.91955142 152.6
[M]- 229.92064858 152.6
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