CID 13600893

109737-57-7

Structural Information

Molecular Formula
C11H12BNO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2
InChI
InChI=1S/C11H12BNO4/c1-13-7-10(14)16-12(17-11(15)8-13)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
AISHCGVNWMRLOM-UHFFFAOYSA-N
Compound name
6-methyl-2-phenyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

233.08594 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09322 151.5
[M+Na]+ 256.07516 156.7
[M-H]- 232.07866 154.7
[M+NH4]+ 251.11976 157.9
[M+K]+ 272.04910 157.7
[M+H-H2O]+ 216.08320 147.2
[M+HCOO]- 278.08414 159.8
[M+CH3COO]- 292.09979 224.8
[M+Na-2H]- 254.06061 152.2
[M]+ 233.08539 151.4
[M]- 233.08649 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe