CID 86638585

2-(2-bromo-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Structural Information

Molecular Formula
C6H2BrF6NOS
SMILES
C1=C(SC(=N1)Br)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6H2BrF6NOS/c7-3-14-1-2(16-3)4(15,5(8,9)10)6(11,12)13/h1,15H
InChIKey
HVRLMJJDIVXDET-UHFFFAOYSA-N
Compound name
2-(2-bromo-1,3-thiazol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

328.89447 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.90175 156.0
[M+Na]+ 351.88369 170.0
[M-H]- 327.88719 153.6
[M+NH4]+ 346.92829 174.3
[M+K]+ 367.85763 157.4
[M+H-H2O]+ 311.89173 152.6
[M+HCOO]- 373.89267 162.2
[M+CH3COO]- 387.90832 195.9
[M+Na-2H]- 349.86914 159.2
[M]+ 328.89392 167.7
[M]- 328.89502 167.7
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