CID 71310575

2-(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=C2C=O
InChI
InChI=1S/C12H12BNO5/c1-14-6-11(16)18-13(19-12(17)7-14)10-5-3-2-4-9(10)8-15/h2-5,8H,6-7H2,1H3
InChIKey
QWSWQNRMPQJHFH-UHFFFAOYSA-N
Compound name
2-(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

0
Patents

261.08084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08812 155.9
[M+Na]+ 284.07006 161.4
[M-H]- 260.07356 159.2
[M+NH4]+ 279.11466 161.8
[M+K]+ 300.04400 162.3
[M+H-H2O]+ 244.07810 151.5
[M+HCOO]- 306.07904 164.2
[M+CH3COO]- 320.09469 227.3
[M+Na-2H]- 282.05551 156.0
[M]+ 261.08029 156.5
[M]- 261.08139 156.5
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.