CID 53398530

3-(methylsulfonyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

Structural Information

Molecular Formula
C12H18BNO4S
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)S(=O)(=O)C
InChI
InChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-6-10(8-14-7-9)19(5,15)16/h6-8H,1-5H3
InChIKey
BFWBUXKEBXAKDE-UHFFFAOYSA-N
Compound name
3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

283.10495 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11223 154.9
[M+Na]+ 306.09417 165.5
[M-H]- 282.09767 162.7
[M+NH4]+ 301.13877 173.8
[M+K]+ 322.06811 165.9
[M+H-H2O]+ 266.10221 151.1
[M+HCOO]- 328.10315 169.6
[M+CH3COO]- 342.11880 195.5
[M+Na-2H]- 304.07962 160.7
[M]+ 283.10440 161.6
[M]- 283.10550 161.6
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