CID 11090867

Bis(acetato-o)(7-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylato-o3,o4)boron

Structural Information

Molecular Formula
C17H14BClFNO7
SMILES
B(OC(=O)C)(OC(=O)C)OC(=O)C1=CN(C2=CC(=C(C=C2C1=O)F)Cl)C3CC3
InChI
InChI=1S/C17H14BClFNO7/c1-8(22)26-18(27-9(2)23)28-17(25)12-7-21(10-3-4-10)15-6-13(19)14(20)5-11(15)16(12)24/h5-7,10H,3-4H2,1-2H3
InChIKey
LFLRJGHZERKZBL-UHFFFAOYSA-N
Compound name
diacetyloxyboranyl 7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

409.0536 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06088 181.6
[M+Na]+ 432.04282 192.3
[M-H]- 408.04632 187.5
[M+NH4]+ 427.08742 188.4
[M+K]+ 448.01676 187.8
[M+H-H2O]+ 392.05086 174.0
[M+HCOO]- 454.05180 194.7
[M+CH3COO]- 468.06745 223.5
[M+Na-2H]- 430.02827 180.7
[M]+ 409.05305 192.6
[M]- 409.05415 192.6
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