CID 53217133

Methyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate

Structural Information

Molecular Formula
C18H21BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(C=C3)C(=O)OC
InChI
InChI=1S/C18H21BO4/c1-17(2)18(3,4)23-19(22-17)15-9-8-12-10-14(16(20)21-5)7-6-13(12)11-15/h6-11H,1-5H3
InChIKey
WEDOOEMXFXWHAU-UHFFFAOYSA-N
Compound name
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

312.1533 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16058 169.1
[M+Na]+ 335.14252 178.8
[M-H]- 311.14602 178.8
[M+NH4]+ 330.18712 188.5
[M+K]+ 351.11646 178.4
[M+H-H2O]+ 295.15056 163.7
[M+HCOO]- 357.15150 187.7
[M+CH3COO]- 371.16715 206.4
[M+Na-2H]- 333.12797 173.6
[M]+ 312.15275 174.6
[M]- 312.15385 174.6
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