CID 75487440

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

Structural Information

Molecular Formula
C13H17BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)N)C#N
InChI
InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-10(16)6-5-9(11)8-15/h5-7H,16H2,1-4H3
InChIKey
KGDMVKJUKFLWST-UHFFFAOYSA-N
Compound name
4-amino-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

16
Patents

244.1383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.14558 151.4
[M+Na]+ 267.12752 163.7
[M-H]- 243.13102 158.7
[M+NH4]+ 262.17212 170.2
[M+K]+ 283.10146 160.5
[M+H-H2O]+ 227.13556 140.2
[M+HCOO]- 289.13650 169.5
[M+CH3COO]- 303.15215 206.4
[M+Na-2H]- 265.11297 156.2
[M]+ 244.13775 148.1
[M]- 244.13885 148.1
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