CID 71306511

2097005-50-8

Structural Information

Molecular Formula
C18H22BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)/C=C(\C#N)/C(=O)OCC
InChI
InChI=1S/C18H22BNO4/c1-6-22-16(21)14(12-20)10-13-8-7-9-15(11-13)19-23-17(2,3)18(4,5)24-19/h7-11H,6H2,1-5H3/b14-10+
InChIKey
XFTJDBANLNTIFV-GXDHUFHOSA-N
Compound name
ethyl (E)-2-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16418 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17146 168.8
[M+Na]+ 350.15340 178.9
[M+NH4]+ 345.19800 173.8
[M+K]+ 366.12734 169.8
[M-H]- 326.15690 165.2
[M+Na-2H]- 348.13885 172.1
[M]+ 327.16363 168.6
[M]- 327.16473 168.6
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

No patent data available for this compound.