CID 53360921

3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde

Structural Information

Molecular Formula
C12H12BNO5
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC(=CC=C2)C=O
InChI
InChI=1S/C12H12BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-4-2-3-9(5-10)8-15/h2-5,8H,6-7H2,1H3
InChIKey
XEUKQFIKPZSUTP-UHFFFAOYSA-N
Compound name
3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.08084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08812 154.7
[M+Na]+ 284.07006 158.8
[M+NH4]+ 279.11466 156.7
[M+K]+ 300.04400 158.3
[M-H]- 260.07356 156.1
[M+Na-2H]- 282.05551 157.1
[M]+ 261.08029 155.6
[M]- 261.08139 155.6
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