CID 56972886

625470-33-9

Structural Information

Molecular Formula
C14H18BClO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)Cl)C(=O)OC
InChI
InChI=1S/C14H18BClO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11(16)10(8-9)12(17)18-5/h6-8H,1-5H3
InChIKey
XXYMDCFDGJPULO-UHFFFAOYSA-N
Compound name
methyl 2-chloro-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

71
Patents

296.09866 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10594 159.1
[M+Na]+ 319.08788 169.7
[M-H]- 295.09138 168.2
[M+NH4]+ 314.13248 179.3
[M+K]+ 335.06182 168.9
[M+H-H2O]+ 279.09592 156.0
[M+HCOO]- 341.09686 174.9
[M+CH3COO]- 355.11251 200.5
[M+Na-2H]- 317.07333 163.1
[M]+ 296.09811 166.6
[M]- 296.09921 166.6
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