CID 16414224

1015242-07-5

Structural Information

Molecular Formula

C₁₄H₂₂BN₃O₂

SMILES

B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N3CCCC3

InChI

InChI=1S/C14H22BN3O2/c1-13(2)14(3,4)20-15(19-13)11-9-16-12(17-10-11)18-7-5-6-8-18/h9-10H,5-8H2,1-4H3

InChIKey

CGSCNCRVBHIXSO-UHFFFAOYSA-N

Compound name

2-pyrrolidin-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: 127
Patents: 275.1805 Da
Monoisotopic Mass: None
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	276.187776	159.4
[M+Na]+	298.169718	167.6
[M-H]-	274.173224	166.8
[M+NH4]+	293.214323	176.4
[M+K]+	314.143658	167.4
[M+H-H2O]+	258.177760	151.7
[M+HCOO]-	320.178701	175.6
[M+CH3COO]-	334.194351	171.5
[M+Na-2H]-	296.155166	161.3
[M]+	275.17995142	159.7
[M]-	275.18104858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe