CID 151565635

1-ethyl-5-(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=CC(=NN2CC)C(F)(F)F
InChI
InChI=1S/C12H18BF3N2O2/c1-6-18-9(7-8(17-18)12(14,15)16)13-19-10(2,3)11(4,5)20-13/h7H,6H2,1-5H3
InChIKey
QDJIEKJRIBNTNM-UHFFFAOYSA-N
Compound name
1-ethyl-5-(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

17
Patents

290.14136 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.14864 155.2
[M+Na]+ 313.13058 166.3
[M-H]- 289.13408 157.9
[M+NH4]+ 308.17518 173.9
[M+K]+ 329.10452 166.1
[M+H-H2O]+ 273.13862 148.7
[M+HCOO]- 335.13956 170.1
[M+CH3COO]- 349.15521 200.7
[M+Na-2H]- 311.11603 158.2
[M]+ 290.14081 156.2
[M]- 290.14191 156.2
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