CID 53629011

2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

Structural Information

Molecular Formula
C21H22BNO2
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=CC(=N3)C4=CC=CC=C4
InChI
InChI=1S/C21H22BNO2/c1-20(2)21(3,4)25-22(24-20)17-12-10-16-11-13-18(23-19(16)14-17)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKey
VOQQQNUKCRGZCR-UHFFFAOYSA-N
Compound name
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

331.17435 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.18163 177.9
[M+Na]+ 354.16357 188.0
[M-H]- 330.16707 189.2
[M+NH4]+ 349.20817 194.7
[M+K]+ 370.13751 185.1
[M+H-H2O]+ 314.17161 169.0
[M+HCOO]- 376.17255 196.0
[M+CH3COO]- 390.18820 190.1
[M+Na-2H]- 352.14902 182.6
[M]+ 331.17380 180.6
[M]- 331.17490 180.6
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