CID 133613568

1-{[2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1h-pyrazole

Structural Information

Molecular Formula
C16H20BFN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CN3C=CC=N3)F
InChI
InChI=1S/C16H20BFN2O2/c1-15(2)16(3,4)22-17(21-15)13-7-6-12(14(18)10-13)11-20-9-5-8-19-20/h5-10H,11H2,1-4H3
InChIKey
VDQYYMSBFGLWNT-UHFFFAOYSA-N
Compound name
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1602 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.167476 163.5
[M+Na]+ 325.149418 173.9
[M-H]- 301.152924 171.8
[M+NH4]+ 320.194023 181.2
[M+K]+ 341.123358 172.4
[M+H-H2O]+ 285.157460 155.9
[M+HCOO]- 347.158401 182.2
[M+CH3COO]- 361.174051 176.4
[M+Na-2H]- 323.134866 165.5
[M]+ 302.15965142 166.3
[M]- 302.16074858 166.3
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.