CID 53426612

863868-29-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
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

literature stripe

Patent stripe

patents stripe