CID 46739650

2-(2,2,2-trifluoroethylamino)pyrimidine-5-boronic acid, pinacol ester

Structural Information

Molecular Formula
C12H17BF3N3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NCC(F)(F)F
InChI
InChI=1S/C12H17BF3N3O2/c1-10(2)11(3,4)21-13(20-10)8-5-17-9(18-6-8)19-7-12(14,15)16/h5-6H,7H2,1-4H3,(H,17,18,19)
InChIKey
CLROMBSCGHZMME-UHFFFAOYSA-N
Compound name
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

303.1366 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.14388 162.2
[M+Na]+ 326.12582 171.8
[M-H]- 302.12932 164.3
[M+NH4]+ 321.17042 177.8
[M+K]+ 342.09976 171.2
[M+H-H2O]+ 286.13386 153.4
[M+HCOO]- 348.13480 177.1
[M+CH3COO]- 362.15045 204.2
[M+Na-2H]- 324.11127 168.1
[M]+ 303.13605 161.2
[M]- 303.13715 161.2
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