CID 42614529

Dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isophthalate

Structural Information

Molecular Formula
C16H21BO6
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2)C(=O)OC)C(=O)OC
InChI
InChI=1S/C16H21BO6/c1-15(2)16(3,4)23-17(22-15)12-8-10(13(18)20-5)7-11(9-12)14(19)21-6/h7-9H,1-6H3
InChIKey
IGSNWXAGFXHYOG-UHFFFAOYSA-N
Compound name
dimethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

320.14313 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.15041 165.9
[M+Na]+ 343.13235 174.7
[M-H]- 319.13585 174.9
[M+NH4]+ 338.17695 184.0
[M+K]+ 359.10629 176.7
[M+H-H2O]+ 303.14039 162.0
[M+HCOO]- 365.14133 185.2
[M+CH3COO]- 379.15698 206.7
[M+Na-2H]- 341.11780 168.8
[M]+ 320.14258 173.8
[M]- 320.14368 173.8
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