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

2
Patents

261.08084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.088116 155.9
[M+Na]+ 284.070058 161.4
[M-H]- 260.073564 159.2
[M+NH4]+ 279.114663 161.8
[M+K]+ 300.043998 162.3
[M+H-H2O]+ 244.078100 151.5
[M+HCOO]- 306.079041 164.2
[M+CH3COO]- 320.094691 227.3
[M+Na-2H]- 282.055506 156.0
[M]+ 261.08029142 156.5
[M]- 261.08138858 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

patents stripe