CID 86643816

1056636-11-3

Structural Information

Molecular Formula
C9H9BN2O3
SMILES
B(C1=CC=C(C=C1)C(=O)NCC#N)(O)O
InChI
InChI=1S/C9H9BN2O3/c11-5-6-12-9(13)7-1-3-8(4-2-7)10(14)15/h1-4,14-15H,6H2,(H,12,13)
InChIKey
XHRYRSBKDZTAEB-UHFFFAOYSA-N
Compound name
[4-(cyanomethylcarbamoyl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

204.07062 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07790 145.9
[M+Na]+ 227.05984 154.9
[M+NH4]+ 222.10444 148.7
[M+K]+ 243.03378 148.0
[M-H]- 203.06334 138.8
[M+Na-2H]- 225.04529 147.6
[M]+ 204.07007 143.9
[M]- 204.07117 143.9
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