CID 71310576

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

Structural Information

Molecular Formula
C12H11BN2O4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=CC=C2C#N
InChI
InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-5-3-2-4-9(10)6-14/h2-5H,7-8H2,1H3
InChIKey
RBAKTQMELMUSRQ-UHFFFAOYSA-N
Compound name
2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.08118 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08846 156.1
[M+Na]+ 281.07040 159.9
[M+NH4]+ 276.11500 157.1
[M+K]+ 297.04434 158.3
[M-H]- 257.07390 155.2
[M+Na-2H]- 279.05585 157.6
[M]+ 258.08063 156.0
[M]- 258.08173 156.0
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