CID 71310576

1257739-16-4

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 152.2
[M+Na]+ 281.07040 158.3
[M-H]- 257.07390 154.7
[M+NH4]+ 276.11500 157.5
[M+K]+ 297.04434 158.4
[M+H-H2O]+ 241.07844 145.0
[M+HCOO]- 303.07938 158.9
[M+CH3COO]- 317.09503 232.0
[M+Na-2H]- 279.05585 152.3
[M]+ 258.08063 150.1
[M]- 258.08173 150.1
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