CID 138039627

4-bromo-1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula
C11H15BBrF3N2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=NN(C(=C2Br)C(F)(F)F)C
InChI
InChI=1S/C11H15BBrF3N2O2/c1-9(2)10(3,4)20-12(19-9)8-6(13)7(11(14,15)16)18(5)17-8/h1-5H3
InChIKey
XVLKUQRAYQSNKX-UHFFFAOYSA-N
Compound name
4-bromo-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0362 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04348 165.0
[M+Na]+ 377.02542 180.2
[M-H]- 353.02892 170.9
[M+NH4]+ 372.07002 185.2
[M+K]+ 392.99936 171.7
[M+H-H2O]+ 337.03346 165.4
[M+HCOO]- 399.03440 178.5
[M+CH3COO]- 413.05005 207.6
[M+Na-2H]- 375.01087 168.8
[M]+ 354.03565 184.6
[M]- 354.03675 184.6
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.