CID 155977866

3-bromo-7-(trifluoromethyl)-1-benzothiophene

Structural Information

Molecular Formula
C9H4BrF3S
SMILES
C1=CC2=C(C(=C1)C(F)(F)F)SC=C2Br
InChI
InChI=1S/C9H4BrF3S/c10-7-4-14-8-5(7)2-1-3-6(8)9(11,12)13/h1-4H
InChIKey
COUTVSQDZWZUQS-UHFFFAOYSA-N
Compound name
3-bromo-7-(trifluoromethyl)-1-benzothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.91693 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.92421 145.3
[M+Na]+ 302.90615 161.5
[M-H]- 278.90965 150.4
[M+NH4]+ 297.95075 169.3
[M+K]+ 318.88009 148.8
[M+H-H2O]+ 262.91419 144.9
[M+HCOO]- 324.91513 160.4
[M+CH3COO]- 338.93078 192.4
[M+Na-2H]- 300.89160 150.8
[M]+ 279.91638 164.3
[M]- 279.91748 164.3
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.