CID 56776919

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

Structural Information

Molecular Formula
C13H16BNO3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C#N)O
InChI
InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-9(8-15)11(16)7-10/h5-7,16H,1-4H3
InChIKey
BBTAKLYSMLVVNR-UHFFFAOYSA-N
Compound name
2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

245.12233 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.12961 148.5
[M+Na]+ 268.11155 161.3
[M-H]- 244.11505 155.2
[M+NH4]+ 263.15615 167.2
[M+K]+ 284.08549 158.0
[M+H-H2O]+ 228.11959 137.9
[M+HCOO]- 290.12053 165.3
[M+CH3COO]- 304.13618 202.2
[M+Na-2H]- 266.09700 153.9
[M]+ 245.12178 146.5
[M]- 245.12288 146.5
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