CID 44119343

4-(5-methyl-1,3,4-oxadiazol-2-yl)benzeneboronic acid

Structural Information

Molecular Formula
C9H9BN2O3
SMILES
B(C1=CC=C(C=C1)C2=NN=C(O2)C)(O)O
InChI
InChI=1S/C9H9BN2O3/c1-6-11-12-9(15-6)7-2-4-8(5-3-7)10(13)14/h2-5,13-14H,1H3
InChIKey
SPSKFVHUUJWUPB-UHFFFAOYSA-N
Compound name
[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

204.07062 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.07790 140.4
[M+Na]+ 227.05984 149.4
[M-H]- 203.06334 143.4
[M+NH4]+ 222.10444 156.0
[M+K]+ 243.03378 147.7
[M+H-H2O]+ 187.06788 133.2
[M+HCOO]- 249.06882 160.1
[M+CH3COO]- 263.08447 179.0
[M+Na-2H]- 225.04529 145.4
[M]+ 204.07007 141.3
[M]- 204.07117 141.3
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