CID 167731742

En300-39868164

Structural Information

Molecular Formula
C16H20BNO5
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)ON=C3CC(=O)OC
InChI
InChI=1S/C16H20BNO5/c1-15(2)16(3,4)23-17(22-15)10-6-7-13-11(8-10)12(18-21-13)9-14(19)20-5/h6-8H,9H2,1-5H3
InChIKey
PUUOKEPWMDZHRP-UHFFFAOYSA-N
Compound name
methyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.14346 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15074 166.6
[M+Na]+ 340.13268 177.8
[M-H]- 316.13618 176.3
[M+NH4]+ 335.17728 185.0
[M+K]+ 356.10662 179.1
[M+H-H2O]+ 300.14072 162.5
[M+HCOO]- 362.14166 186.0
[M+CH3COO]- 376.15731 205.5
[M+Na-2H]- 338.11813 171.3
[M]+ 317.14291 176.3
[M]- 317.14401 176.3
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

No patent data available for this compound.