CID 165844996

3-(5-borono-2-methoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C10H13BO5
SMILES
B(C1=CC(=C(C=C1)OC)CCC(=O)O)(O)O
InChI
InChI=1S/C10H13BO5/c1-16-9-4-3-8(11(14)15)6-7(9)2-5-10(12)13/h3-4,6,14-15H,2,5H2,1H3,(H,12,13)
InChIKey
NFWHFYQUGDAPJX-UHFFFAOYSA-N
Compound name
3-(5-borono-2-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.0856 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09288 146.2
[M+Na]+ 247.07482 152.8
[M-H]- 223.07832 146.0
[M+NH4]+ 242.11942 162.4
[M+K]+ 263.04876 151.1
[M+H-H2O]+ 207.08286 140.6
[M+HCOO]- 269.08380 164.9
[M+CH3COO]- 283.09945 182.8
[M+Na-2H]- 245.06027 148.2
[M]+ 224.08505 147.2
[M]- 224.08615 147.2
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

No patent data available for this compound.