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]+ 340.13508 165.9
[M+Na]+ 362.11702 170.5
[M-H]- 338.12052 170.2
[M+NH4]+ 357.16162 170.1
[M+K]+ 378.09096 170.9
[M+H-H2O]+ 322.12506 160.4
[M+HCOO]- 384.12600 173.6
[M+CH3COO]- 398.14165 233.7
[M+Na-2H]- 360.10247 165.4
[M]+ 339.12725 166.3
[M]- 339.12835 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.