CID 11481958

2-hydroxy-5-(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)O)C#N
InChI
InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(16)9(7-10)8-15/h5-7,16H,1-4H3
InChIKey
PUOBFTBTFCPICR-UHFFFAOYSA-N
Compound name
2-hydroxy-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

49
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

literature stripe

Patent stripe

patents stripe