CID 165845459

1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole-3-carbonitrile

Structural Information

Molecular Formula
C15H22BN3O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C#N)C3CCCCO3
InChI
InChI=1S/C15H22BN3O3/c1-14(2)15(3,4)22-16(21-14)11-10-19(18-12(11)9-17)13-7-5-6-8-20-13/h10,13H,5-8H2,1-4H3
InChIKey
NQKVEPPXDSHYGL-UHFFFAOYSA-N
Compound name
1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1754 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.18268 156.7
[M+Na]+ 326.16462 167.2
[M-H]- 302.16812 163.3
[M+NH4]+ 321.20922 170.7
[M+K]+ 342.13856 164.5
[M+H-H2O]+ 286.17266 143.3
[M+HCOO]- 348.17360 168.7
[M+CH3COO]- 362.18925 167.3
[M+Na-2H]- 324.15007 158.5
[M]+ 303.17485 152.7
[M]- 303.17595 152.7
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

No patent data available for this compound.