CID 140746377

2-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Structural Information

Molecular Formula
C12H17BF2N2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)C(C)(F)F
InChI
InChI=1S/C12H17BF2N2O2/c1-10(2)11(3,4)19-13(18-10)8-6-16-9(17-7-8)12(5,14)15/h6-7H,1-5H3
InChIKey
XDASIKWGKJWUFA-UHFFFAOYSA-N
Compound name
2-(1,1-difluoroethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

270.1351 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14238 153.7
[M+Na]+ 293.12432 164.2
[M-H]- 269.12782 157.4
[M+NH4]+ 288.16892 171.2
[M+K]+ 309.09826 164.2
[M+H-H2O]+ 253.13236 146.4
[M+HCOO]- 315.13330 168.9
[M+CH3COO]- 329.14895 197.1
[M+Na-2H]- 291.10977 159.9
[M]+ 270.13455 154.8
[M]- 270.13565 154.8
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