CID 99779758

2-[4-(benzyloxy)phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Structural Information

Molecular Formula
C18H18BNO5
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H18BNO5/c1-20-11-17(21)24-19(25-18(22)12-20)15-7-9-16(10-8-15)23-13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3
InChIKey
VYZMIDOUQRUKEI-UHFFFAOYSA-N
Compound name
6-methyl-2-(4-phenylmethoxyphenyl)-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1278 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.135076 165.9
[M+Na]+ 362.117018 170.5
[M-H]- 338.120524 170.2
[M+NH4]+ 357.161623 170.1
[M+K]+ 378.090958 170.9
[M+H-H2O]+ 322.125060 160.4
[M+HCOO]- 384.126001 173.6
[M+CH3COO]- 398.141651 233.7
[M+Na-2H]- 360.102466 165.4
[M]+ 339.12725142 166.3
[M]- 339.12834858 166.3
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.