CID 145711691

1227700-47-1

Structural Information

Molecular Formula
C11H10BF3N2O4
SMILES
[B-]12([N+](CC(=O)O1)(CC(=O)O2)C)C3=NC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C11H10BF3N2O4/c1-17-5-9(18)20-12(17,21-10(19)6-17)8-3-2-7(4-16-8)11(13,14)15/h2-4H,5-6H2,1H3
InChIKey
JDIFOGCCTHAORY-UHFFFAOYSA-N
Compound name
5-methyl-1-[5-(trifluoromethyl)pyridin-2-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06857 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07585 154.9
[M+Na]+ 325.05779 165.0
[M-H]- 301.06129 156.9
[M+NH4]+ 320.10239 172.3
[M+K]+ 341.03173 158.5
[M+H-H2O]+ 285.06583 152.3
[M+HCOO]- 347.06677 167.9
[M+CH3COO]- 361.08242 187.2
[M+Na-2H]- 323.04324 162.8
[M]+ 302.06802 149.5
[M]- 302.06912 149.5
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.