CID 2759831

1-(3-methylbutyl)-1h-pyrazole-4-boronic acid pinacol ester

Structural Information

Molecular Formula
C14H25BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCC(C)C
InChI
InChI=1S/C14H25BN2O2/c1-11(2)7-8-17-10-12(9-16-17)15-18-13(3,4)14(5,6)19-15/h9-11H,7-8H2,1-6H3
InChIKey
YFNOUGJZNHTYAD-UHFFFAOYSA-N
Compound name
1-(3-methylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

264.2009 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.20818 157.4
[M+Na]+ 287.19012 165.9
[M-H]- 263.19362 163.2
[M+NH4]+ 282.23472 176.9
[M+K]+ 303.16406 166.5
[M+H-H2O]+ 247.19816 152.3
[M+HCOO]- 309.19910 175.3
[M+CH3COO]- 323.21475 198.4
[M+Na-2H]- 285.17557 159.2
[M]+ 264.20035 162.0
[M]- 264.20145 162.0
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