CID 57416900

2-(3-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Structural Information

Molecular Formula
C14H17BO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C#C
InChI
InChI=1S/C14H17BO2/c1-6-11-8-7-9-12(10-11)15-16-13(2,3)14(4,5)17-15/h1,7-10H,2-5H3
InChIKey
SJDFLZSEQGKSDJ-UHFFFAOYSA-N
Compound name
2-(3-ethynylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

228.13216 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13944 144.7
[M+Na]+ 251.12138 157.6
[M-H]- 227.12488 151.3
[M+NH4]+ 246.16598 164.4
[M+K]+ 267.09532 153.3
[M+H-H2O]+ 211.12942 134.3
[M+HCOO]- 273.13036 160.4
[M+CH3COO]- 287.14601 197.4
[M+Na-2H]- 249.10683 149.9
[M]+ 228.13161 142.1
[M]- 228.13271 142.1
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