CID 19971580

1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethanol

Structural Information

Molecular Formula
C6H4BrF3OS
SMILES
C1=C(SC(=C1)Br)C(C(F)(F)F)O
InChI
InChI=1S/C6H4BrF3OS/c7-4-2-1-3(12-4)5(11)6(8,9)10/h1-2,5,11H
InChIKey
XGACUFQKJSMHLR-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-2-yl)-2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

259.91183 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.91911 141.5
[M+Na]+ 282.90105 154.8
[M-H]- 258.90455 143.7
[M+NH4]+ 277.94565 163.9
[M+K]+ 298.87499 142.9
[M+H-H2O]+ 242.90909 140.6
[M+HCOO]- 304.91003 153.8
[M+CH3COO]- 318.92568 185.9
[M+Na-2H]- 280.88650 143.9
[M]+ 259.91128 157.3
[M]- 259.91238 157.3
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

patents stripe