CID 2758656

3,5-dimethylisoxazole-4-boronic acid pinacol ester

Structural Information

Molecular Formula
C11H18BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(ON=C2C)C
InChI
InChI=1S/C11H18BNO3/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3
InChIKey
CVLHETBAROWASE-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1342
Patents

223.13797 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.14525 141.3
[M+Na]+ 246.12719 152.4
[M-H]- 222.13069 149.9
[M+NH4]+ 241.17179 162.8
[M+K]+ 262.10113 154.4
[M+H-H2O]+ 206.13523 138.5
[M+HCOO]- 268.13617 161.7
[M+CH3COO]- 282.15182 189.6
[M+Na-2H]- 244.11264 146.7
[M]+ 223.13742 147.5
[M]- 223.13852 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe