CID 131699798

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile

Structural Information

Molecular Formula
C16H17BN2O2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=CN=C(C=C3C=C2)C#N
InChI
InChI=1S/C16H17BN2O2/c1-15(2)16(3,4)21-17(20-15)13-6-5-11-8-14(9-18)19-10-12(11)7-13/h5-8,10H,1-4H3
InChIKey
QKFKOPICUXCOJI-UHFFFAOYSA-N
Compound name
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.1383 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14558 159.8
[M+Na]+ 303.12752 173.5
[M-H]- 279.13102 166.5
[M+NH4]+ 298.17212 177.3
[M+K]+ 319.10146 167.9
[M+H-H2O]+ 263.13556 146.5
[M+HCOO]- 325.13650 175.2
[M+CH3COO]- 339.15215 171.7
[M+Na-2H]- 301.11297 165.4
[M]+ 280.13775 158.1
[M]- 280.13885 158.1
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

No patent data available for this compound.