CID 50896237

2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

Structural Information

Molecular Formula
C11H11BFNO4
SMILES
B1(OC(=O)CN(CC(=O)O1)C)C2=CC=C(C=C2)F
InChI
InChI=1S/C11H11BFNO4/c1-14-6-10(15)17-12(18-11(16)7-14)8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3
InChIKey
VRWBUFHGNOFGKX-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.07652 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08380 154.5
[M+Na]+ 274.06574 160.1
[M-H]- 250.06924 157.3
[M+NH4]+ 269.11034 160.6
[M+K]+ 290.03968 160.9
[M+H-H2O]+ 234.07378 149.8
[M+HCOO]- 296.07472 162.3
[M+CH3COO]- 310.09037 226.5
[M+Na-2H]- 272.05119 154.5
[M]+ 251.07597 154.1
[M]- 251.07707 154.1
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