CID 46739020

940284-98-0

Structural Information

Molecular Formula
C19H31BN4O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN=C(N=C2)N3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H31BN4O4/c1-17(2,3)26-16(25)24-10-8-23(9-11-24)15-21-12-14(13-22-15)20-27-18(4,5)19(6,7)28-20/h12-13H,8-11H2,1-7H3
InChIKey
YODSUBUWTUTLAZ-UHFFFAOYSA-N
Compound name
tert-butyl 4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

187
Patents

390.24384 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.25112 191.9
[M+Na]+ 413.23306 198.2
[M-H]- 389.23656 197.5
[M+NH4]+ 408.27766 201.1
[M+K]+ 429.20700 198.6
[M+H-H2O]+ 373.24110 182.9
[M+HCOO]- 435.24204 200.6
[M+CH3COO]- 449.25769 219.0
[M+Na-2H]- 411.21851 192.8
[M]+ 390.24329 193.5
[M]- 390.24439 193.5
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