CID 6294465

850568-53-5

Structural Information

Molecular Formula
C9H8BNO2
SMILES
B(C1=CC(=CC=C1)/C=C/C#N)(O)O
InChI
InChI=1S/C9H8BNO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1-5,7,12-13H/b4-2+
InChIKey
YDSLGHLJEJPWNC-DUXPYHPUSA-N
Compound name
[3-[(E)-2-cyanoethenyl]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

173.0648 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.072076 138.9
[M+Na]+ 196.054018 148.3
[M-H]- 172.057524 140.0
[M+NH4]+ 191.098623 156.1
[M+K]+ 212.027958 144.4
[M+H-H2O]+ 156.062060 127.3
[M+HCOO]- 218.063001 156.6
[M+CH3COO]- 232.078651 187.2
[M+Na-2H]- 194.039466 143.3
[M]+ 173.06425142 132.3
[M]- 173.06534858 132.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe