CID 16218385

1-(ethoxycarbonylmethyl)-1h-pyrazole-4-boronic acid pinacol ester

Structural Information

Molecular Formula
C13H21BN2O4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(=O)OCC
InChI
InChI=1S/C13H21BN2O4/c1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14/h7-8H,6,9H2,1-5H3
InChIKey
YUEZJHOSHBTWPV-UHFFFAOYSA-N
Compound name
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

283
Patents

280.15942 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16670 157.6
[M+Na]+ 303.14864 166.6
[M-H]- 279.15214 163.6
[M+NH4]+ 298.19324 176.2
[M+K]+ 319.12258 167.9
[M+H-H2O]+ 263.15668 152.7
[M+HCOO]- 325.15762 176.4
[M+CH3COO]- 339.17327 198.2
[M+Na-2H]- 301.13409 160.4
[M]+ 280.15887 163.9
[M]- 280.15997 163.9
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