CID 22180790

5-fluoro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Structural Information

Molecular Formula
C13H15BFNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)F)C#N
InChI
InChI=1S/C13H15BFNO2/c1-12(2)13(3,4)18-14(17-12)11-6-5-10(15)7-9(11)8-16/h5-7H,1-4H3
InChIKey
IMEIHRCZDURBEC-UHFFFAOYSA-N
Compound name
5-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

247.11798 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12526 145.3
[M+Na]+ 270.10720 158.6
[M-H]- 246.11070 152.0
[M+NH4]+ 265.15180 164.6
[M+K]+ 286.08114 155.2
[M+H-H2O]+ 230.11524 133.7
[M+HCOO]- 292.11618 162.4
[M+CH3COO]- 306.13183 204.8
[M+Na-2H]- 268.09265 150.6
[M]+ 247.11743 142.6
[M]- 247.11853 142.6
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