CID 71306511

Ethyl (2e)-2-cyano-3-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate

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 172.8
[M+Na]+ 350.15340 183.2
[M-H]- 326.15690 179.6
[M+NH4]+ 345.19800 188.5
[M+K]+ 366.12734 179.9
[M+H-H2O]+ 310.16144 161.2
[M+HCOO]- 372.16238 188.0
[M+CH3COO]- 386.17803 217.6
[M+Na-2H]- 348.13885 174.5
[M]+ 327.16363 172.2
[M]- 327.16473 172.2
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.