CID 167722015

3,4-difluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Structural Information

Molecular Formula
C13H14BF2NO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2F)F)C#N
InChI
InChI=1S/C13H14BF2NO2/c1-12(2)13(3,4)19-14(18-12)10-8(7-17)5-6-9(15)11(10)16/h5-6H,1-4H3
InChIKey
MHZVSHAAFALLRN-UHFFFAOYSA-N
Compound name
3,4-difluoro-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

0
Patents

265.10855 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11583 145.7
[M+Na]+ 288.09777 159.7
[M-H]- 264.10127 151.3
[M+NH4]+ 283.14237 164.5
[M+K]+ 304.07171 156.1
[M+H-H2O]+ 248.10581 133.5
[M+HCOO]- 310.10675 161.8
[M+CH3COO]- 324.12240 208.4
[M+Na-2H]- 286.08322 150.0
[M]+ 265.10800 142.3
[M]- 265.10910 142.3
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

No patent data available for this compound.