CID 59420165

1153949-38-2

Structural Information

Molecular Formula
C17H26BN3O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C(CC#N)C3CCCC3
InChI
InChI=1S/C17H26BN3O2/c1-16(2)17(3,4)23-18(22-16)14-11-20-21(12-14)15(9-10-19)13-7-5-6-8-13/h11-13,15H,5-9H2,1-4H3
InChIKey
LJZLJWDLFHJEOC-UHFFFAOYSA-N
Compound name
3-cyclopentyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

315.2118 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.21908 164.1
[M+Na]+ 338.20102 173.3
[M-H]- 314.20452 170.2
[M+NH4]+ 333.24562 180.3
[M+K]+ 354.17496 169.3
[M+H-H2O]+ 298.20906 150.8
[M+HCOO]- 360.21000 177.3
[M+CH3COO]- 374.22565 174.1
[M+Na-2H]- 336.18647 162.5
[M]+ 315.21125 160.0
[M]- 315.21235 160.0
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