CID 3856118

693803-17-7

Structural Information

Molecular Formula
C9H11BO4
SMILES
B(C1=CC(=CC=C1)CCC(=O)O)(O)O
InChI
InChI=1S/C9H11BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6,13-14H,4-5H2,(H,11,12)
InChIKey
JJBQHOJBARDWRZ-UHFFFAOYSA-N
Compound name
3-(3-boronophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

194.07504 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08232 139.6
[M+Na]+ 217.06426 145.9
[M-H]- 193.06776 139.2
[M+NH4]+ 212.10886 156.8
[M+K]+ 233.03820 143.7
[M+H-H2O]+ 177.07230 134.3
[M+HCOO]- 239.07324 158.5
[M+CH3COO]- 253.08889 176.3
[M+Na-2H]- 215.04971 142.8
[M]+ 194.07449 138.4
[M]- 194.07559 138.4
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