CID 17750223

2-(tert-butoxycarbonylamino)pyrimidine-5-boronic acid, pinacol ester

Structural Information

Molecular Formula
C15H24BN3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C15H24BN3O4/c1-13(2,3)21-12(20)19-11-17-8-10(9-18-11)16-22-14(4,5)15(6,7)23-16/h8-9H,1-7H3,(H,17,18,19,20)
InChIKey
XICHESWFGOSKMN-UHFFFAOYSA-N
Compound name
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

321.18597 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.19325 171.3
[M+Na]+ 344.17519 179.3
[M-H]- 320.17869 177.4
[M+NH4]+ 339.21979 186.4
[M+K]+ 360.14913 180.7
[M+H-H2O]+ 304.18323 165.4
[M+HCOO]- 366.18417 188.1
[M+CH3COO]- 380.19982 208.2
[M+Na-2H]- 342.16064 177.1
[M]+ 321.18542 176.4
[M]- 321.18652 176.4
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