CID 53406836

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1h-pyrazole

Structural Information

Molecular Formula
C8H13BN2O2
SMILES
B1(OCC(CO1)(C)C)C2=CNN=C2
InChI
InChI=1S/C8H13BN2O2/c1-8(2)5-12-9(13-6-8)7-3-10-11-4-7/h3-4H,5-6H2,1-2H3,(H,10,11)
InChIKey
UUNSPNOSBIRLHE-UHFFFAOYSA-N
Compound name
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.10701 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.11429 136.5
[M+Na]+ 203.09623 143.8
[M-H]- 179.09973 140.2
[M+NH4]+ 198.14083 154.1
[M+K]+ 219.07017 144.1
[M+H-H2O]+ 163.10427 129.7
[M+HCOO]- 225.10521 153.6
[M+CH3COO]- 239.12086 149.2
[M+Na-2H]- 201.08168 143.1
[M]+ 180.10646 134.3
[M]- 180.10756 134.3
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

No patent data available for this compound.