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

54
Patents

204.07062 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07790 146.9
[M+Na]+ 227.05984 154.8
[M-H]- 203.06334 147.7
[M+NH4]+ 222.10444 162.3
[M+K]+ 243.03378 152.3
[M+H-H2O]+ 187.06788 134.5
[M+HCOO]- 249.06882 164.6
[M+CH3COO]- 263.08447 194.5
[M+Na-2H]- 225.04529 150.2
[M]+ 204.07007 140.1
[M]- 204.07117 140.1
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