CID 123936696

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

Structural Information

Molecular Formula
C12H18BF3N2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(N(N=C2C(F)(F)F)C)C
InChI
InChI=1S/C12H18BF3N2O2/c1-7-8(9(12(14,15)16)17-18(7)6)13-19-10(2,3)11(4,5)20-13/h1-6H3
InChIKey
UAVDEGAXBJMSCW-UHFFFAOYSA-N
Compound name
1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

290.14136 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14864 154.2
[M+Na]+ 313.13058 166.2
[M-H]- 289.13408 157.3
[M+NH4]+ 308.17518 173.2
[M+K]+ 329.10452 165.9
[M+H-H2O]+ 273.13862 148.2
[M+HCOO]- 335.13956 169.0
[M+CH3COO]- 349.15521 201.9
[M+Na-2H]- 311.11603 156.7
[M]+ 290.14081 155.5
[M]- 290.14191 155.5
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