CID 59599447

(1-((1-(tert-butoxycarbonyl)azetidin-3-yl)methyl)-1h-pyrazol-4-yl)boronic acid pinacol ester

Structural Information

Molecular Formula
C18H30BN3O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3CN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C18H30BN3O4/c1-16(2,3)24-15(23)21-9-13(10-21)11-22-12-14(8-20-22)19-25-17(4,5)18(6,7)26-19/h8,12-13H,9-11H2,1-7H3
InChIKey
DOHIZYSNAUZWCR-UHFFFAOYSA-N
Compound name
tert-butyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

363.23294 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.24022 179.7
[M+Na]+ 386.22216 185.1
[M-H]- 362.22566 187.0
[M+NH4]+ 381.26676 187.3
[M+K]+ 402.19610 188.8
[M+H-H2O]+ 346.23020 170.2
[M+HCOO]- 408.23114 192.1
[M+CH3COO]- 422.24679 216.7
[M+Na-2H]- 384.20761 179.4
[M]+ 363.23239 193.3
[M]- 363.23349 193.3
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