CID 54576812

877399-35-4

Structural Information

Molecular Formula
C17H28BN3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H28BN3O4/c1-15(2,3)23-14(22)20-10-13(11-20)21-9-12(8-19-21)18-24-16(4,5)17(6,7)25-18/h8-9,13H,10-11H2,1-7H3
InChIKey
JGJAAWHJOWNRBD-UHFFFAOYSA-N
Compound name
tert-butyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

385
Patents

349.2173 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.22458 175.2
[M+Na]+ 372.20652 181.0
[M-H]- 348.21002 182.7
[M+NH4]+ 367.25112 183.3
[M+K]+ 388.18046 184.9
[M+H-H2O]+ 332.21456 165.9
[M+HCOO]- 394.21550 187.9
[M+CH3COO]- 408.23115 213.9
[M+Na-2H]- 370.19197 175.4
[M]+ 349.21675 188.5
[M]- 349.21785 188.5
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