CID 16414228

2-(4-methylpiperazino)pyrimidine-5-boronic acid pinacol ester

Structural Information

Molecular Formula
C15H25BN4O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N3CCN(CC3)C
InChI
InChI=1S/C15H25BN4O2/c1-14(2)15(3,4)22-16(21-14)12-10-17-13(18-11-12)20-8-6-19(5)7-9-20/h10-11H,6-9H2,1-5H3
InChIKey
LGIDGOSYDQTQDO-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-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

208
Patents

304.20706 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21434 171.1
[M+Na]+ 327.19628 179.0
[M-H]- 303.19978 176.6
[M+NH4]+ 322.24088 183.8
[M+K]+ 343.17022 178.2
[M+H-H2O]+ 287.20432 161.1
[M+HCOO]- 349.20526 183.1
[M+CH3COO]- 363.22091 181.3
[M+Na-2H]- 325.18173 172.9
[M]+ 304.20651 170.3
[M]- 304.20761 170.3
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