CID 156721860

Methyl 3-chloro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Structural Information

Molecular Formula
C15H20BClO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2C)Cl)C(=O)OC
InChI
InChI=1S/C15H20BClO4/c1-9-11(7-10(8-12(9)17)13(18)19-6)16-20-14(2,3)15(4,5)21-16/h7-8H,1-6H3
InChIKey
UJTBXBAXEWDBLR-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

310.11432 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12160 162.2
[M+Na]+ 333.10354 173.3
[M-H]- 309.10704 171.5
[M+NH4]+ 328.14814 182.1
[M+K]+ 349.07748 172.3
[M+H-H2O]+ 293.11158 159.3
[M+HCOO]- 355.11252 177.7
[M+CH3COO]- 369.12817 204.7
[M+Na-2H]- 331.08899 165.2
[M]+ 310.11377 170.5
[M]- 310.11487 170.5
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