CID 88583310

2141947-89-7

Structural Information

Molecular Formula
C20H20BNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)OC3=CC=C(C=C3)C#N)C=O
InChI
InChI=1S/C20H20BNO4/c1-19(2)20(3,4)26-21(25-19)18-10-9-17(11-15(18)13-23)24-16-7-5-14(12-22)6-8-16/h5-11,13H,1-4H3
InChIKey
XTMDXEDJWWVAKJ-UHFFFAOYSA-N
Compound name
4-[3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

349.14853 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.15581 178.0
[M+Na]+ 372.13775 191.0
[M-H]- 348.14125 187.9
[M+NH4]+ 367.18235 193.0
[M+K]+ 388.11169 185.9
[M+H-H2O]+ 332.14579 164.9
[M+HCOO]- 394.14673 195.4
[M+CH3COO]- 408.16238 221.7
[M+Na-2H]- 370.12320 181.0
[M]+ 349.14798 178.2
[M]- 349.14908 178.2
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

patents stripe