CID 68595697

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

Structural Information

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

9
Patents

244.1383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.14558 149.2
[M+Na]+ 267.12752 160.5
[M+NH4]+ 262.17212 156.1
[M+K]+ 283.10146 151.0
[M-H]- 243.13102 147.5
[M+Na-2H]- 265.11297 154.3
[M]+ 244.13775 149.8
[M]- 244.13885 149.8
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