CID 57633898

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

Structural Information

Molecular Formula
C13H14BCl2NO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC(=C2Cl)Cl)C#N
InChI
InChI=1S/C13H14BCl2NO2/c1-12(2)13(3,4)19-14(18-12)9-5-8(7-17)6-10(15)11(9)16/h5-6H,1-4H3
InChIKey
IJUABOWVAKKDPN-UHFFFAOYSA-N
Compound name
3,4-dichloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

297.04947 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05675 156.5
[M+Na]+ 320.03869 171.7
[M-H]- 296.04219 164.0
[M+NH4]+ 315.08329 175.4
[M+K]+ 336.01263 165.4
[M+H-H2O]+ 280.04673 147.3
[M+HCOO]- 342.04767 165.9
[M+CH3COO]- 356.06332 210.7
[M+Na-2H]- 318.02414 160.4
[M]+ 297.04892 157.8
[M]- 297.05002 157.8
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