CID 16414276

2-cyanopyrimidine-5-boronic acid pinacol ester

Structural Information

Molecular Formula
C11H14BN3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)C#N
InChI
InChI=1S/C11H14BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8/h6-7H,1-4H3
InChIKey
KJQVHJSIJTVCMN-UHFFFAOYSA-N
Compound name
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

221
Patents

231.1179 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.12518 140.6
[M+Na]+ 254.10712 153.0
[M-H]- 230.11062 145.1
[M+NH4]+ 249.15172 157.4
[M+K]+ 270.08106 150.9
[M+H-H2O]+ 214.11516 127.2
[M+HCOO]- 276.11610 156.5
[M+CH3COO]- 290.13175 200.8
[M+Na-2H]- 252.09257 147.2
[M]+ 231.11735 138.4
[M]- 231.11845 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe