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

102
Patents

247.11798 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.125256 145.3
[M+Na]+ 270.107198 158.6
[M-H]- 246.110704 152.0
[M+NH4]+ 265.151803 164.6
[M+K]+ 286.081138 155.2
[M+H-H2O]+ 230.115240 133.7
[M+HCOO]- 292.116181 162.4
[M+CH3COO]- 306.131831 204.8
[M+Na-2H]- 268.092646 150.6
[M]+ 247.11743142 142.6
[M]- 247.11852858 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