CID 59558531

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

Structural Information

Molecular Formula
C17H23BN2O3
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N3CCOCC3)C#N
InChI
InChI=1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-5-6-15(13(11-14)12-19)20-7-9-21-10-8-20/h5-6,11H,7-10H2,1-4H3
InChIKey
QZAPWGFEBOPNRA-UHFFFAOYSA-N
Compound name
2-morpholin-4-yl-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

14
Patents

314.18018 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.18746 164.8
[M+Na]+ 337.16940 175.3
[M-H]- 313.17290 172.8
[M+NH4]+ 332.21400 178.3
[M+K]+ 353.14334 172.0
[M+H-H2O]+ 297.17744 151.1
[M+HCOO]- 359.17838 176.8
[M+CH3COO]- 373.19403 175.2
[M+Na-2H]- 335.15485 167.9
[M]+ 314.17963 160.3
[M]- 314.18073 160.3
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