CID 49757986

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

Structural Information

Molecular Formula
C10H15BF2N2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(F)F
InChI
InChI=1S/C10H15BF2N2O2/c1-9(2)10(3,4)17-11(16-9)7-5-14-15(6-7)8(12)13/h5-6,8H,1-4H3
InChIKey
SACVSUQLLHEZLY-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

782
Patents

244.11946 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12674 144.8
[M+Na]+ 267.10868 155.1
[M-H]- 243.11218 148.5
[M+NH4]+ 262.15328 164.9
[M+K]+ 283.08262 155.7
[M+H-H2O]+ 227.11672 138.4
[M+HCOO]- 289.11766 161.9
[M+CH3COO]- 303.13331 191.9
[M+Na-2H]- 265.09413 147.5
[M]+ 244.11891 145.8
[M]- 244.12001 145.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe