CID 70938364

2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Structural Information

Molecular Formula
C11H12BNO5
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)O
InChI
InChI=1S/C11H12BNO5/c1-13-6-10(15)17-12(18-11(16)7-13)8-3-2-4-9(14)5-8/h2-5,14H,6-7H2,1H3
InChIKey
NZNGUMOTSLXTJB-UHFFFAOYSA-N
Compound name
2-(3-hydroxyphenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

249.08086 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08814 153.8
[M+Na]+ 272.07008 159.2
[M-H]- 248.07358 156.6
[M+NH4]+ 267.11468 159.7
[M+K]+ 288.04402 160.1
[M+H-H2O]+ 232.07812 149.5
[M+HCOO]- 294.07906 161.5
[M+CH3COO]- 308.09471 225.3
[M+Na-2H]- 270.05553 154.0
[M]+ 249.08031 153.8
[M]- 249.08141 153.8
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