CID 57443481

917024-58-9

Structural Information

Molecular Formula
C16H23BO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CCC(=O)OC
InChI
InChI=1S/C16H23BO4/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)9-10-14(18)19-5/h6-8,11H,9-10H2,1-5H3
InChIKey
YFDSZWZTUXPZJH-UHFFFAOYSA-N
Compound name
methyl 3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

290.16895 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.17623 163.2
[M+Na]+ 313.15817 171.4
[M-H]- 289.16167 171.7
[M+NH4]+ 308.20277 182.5
[M+K]+ 329.13211 172.1
[M+H-H2O]+ 273.16621 158.7
[M+HCOO]- 335.16715 182.9
[M+CH3COO]- 349.18280 201.5
[M+Na-2H]- 311.14362 167.1
[M]+ 290.16840 169.0
[M]- 290.16950 169.0
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