CID 123292032

(2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl)boronic acid

Structural Information

Molecular Formula
C7H8BF2N3O2
SMILES
B(C1=CN=C(N=C1)N2CC(C2)(F)F)(O)O
InChI
InChI=1S/C7H8BF2N3O2/c9-7(10)3-13(4-7)6-11-1-5(2-12-6)8(14)15/h1-2,14-15H,3-4H2
InChIKey
JNOINERILLVZHO-UHFFFAOYSA-N
Compound name
[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

215.06776 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.07504 144.9
[M+Na]+ 238.05698 152.7
[M-H]- 214.06048 142.7
[M+NH4]+ 233.10158 153.6
[M+K]+ 254.03092 152.7
[M+H-H2O]+ 198.06502 130.8
[M+HCOO]- 260.06596 158.4
[M+CH3COO]- 274.08161 184.6
[M+Na-2H]- 236.04243 149.3
[M]+ 215.06721 149.0
[M]- 215.06831 149.0
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