CID 63901869

1342782-70-0

Structural Information

Molecular Formula
C6H6BrF3N2O
SMILES
C1=C(C=NN1CC(C(F)(F)F)O)Br
InChI
InChI=1S/C6H6BrF3N2O/c7-4-1-11-12(2-4)3-5(13)6(8,9)10/h1-2,5,13H,3H2
InChIKey
ZYKHMZGMFVVBRB-UHFFFAOYSA-N
Compound name
3-(4-bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.96155 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96883 147.2
[M+Na]+ 280.95077 159.7
[M-H]- 256.95427 146.5
[M+NH4]+ 275.99537 166.4
[M+K]+ 296.92471 148.6
[M+H-H2O]+ 240.95881 144.6
[M+HCOO]- 302.95975 161.8
[M+CH3COO]- 316.97540 187.3
[M+Na-2H]- 278.93622 151.9
[M]+ 257.96100 161.6
[M]- 257.96210 161.6
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

No patent data available for this compound.