CID 99768890

Mida021

Structural Information

Molecular Formula
C10H10BBrN2O4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=NC=C(C=C2)Br
InChI
InChI=1S/C10H10BBrN2O4/c1-14-5-9(15)17-11(18-10(16)6-14)8-3-2-7(12)4-13-8/h2-4H,5-6H2,1H3
InChIKey
RSJASKKCIPMBEE-UHFFFAOYSA-N
Compound name
2-(5-bromopyridin-2-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.9917 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.99898 155.1
[M+Na]+ 334.98092 161.9
[M-H]- 310.98442 158.9
[M+NH4]+ 330.02552 161.3
[M+K]+ 350.95486 159.2
[M+H-H2O]+ 294.98896 153.4
[M+HCOO]- 356.98990 162.0
[M+CH3COO]- 371.00555 229.4
[M+Na-2H]- 332.96637 156.1
[M]+ 311.99115 163.3
[M]- 311.99225 163.3
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.