CID 138987469

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

Structural Information

Molecular Formula
C12H17BF2N2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=NN(C=C2)C3CC3(F)F
InChI
InChI=1S/C12H17BF2N2O2/c1-10(2)11(3,4)19-13(18-10)9-5-6-17(16-9)8-7-12(8,14)15/h5-6,8H,7H2,1-4H3
InChIKey
NHNYZCPWSGCXQJ-UHFFFAOYSA-N
Compound name
1-(2,2-difluorocyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.1351 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14238 149.0
[M+Na]+ 293.12432 161.6
[M-H]- 269.12782 156.7
[M+NH4]+ 288.16892 165.1
[M+K]+ 309.09826 162.1
[M+H-H2O]+ 253.13236 143.5
[M+HCOO]- 315.13330 165.3
[M+CH3COO]- 329.14895 162.4
[M+Na-2H]- 291.10977 152.7
[M]+ 270.13455 153.7
[M]- 270.13565 153.7
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

No patent data available for this compound.