CID 21878961

2-(4-boronophenyl)acetic acid

Structural Information

Molecular Formula
C8H9BO4
SMILES
B(C1=CC=C(C=C1)CC(=O)O)(O)O
InChI
InChI=1S/C8H9BO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4,12-13H,5H2,(H,10,11)
InChIKey
NFGJQVPDPIGBJE-UHFFFAOYSA-N
Compound name
2-(4-boronophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

199
Patents

180.05939 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06667 135.0
[M+Na]+ 203.04861 141.7
[M-H]- 179.05211 134.8
[M+NH4]+ 198.09321 152.8
[M+K]+ 219.02255 139.7
[M+H-H2O]+ 163.05665 129.9
[M+HCOO]- 225.05759 154.2
[M+CH3COO]- 239.07324 173.3
[M+Na-2H]- 201.03406 138.7
[M]+ 180.05884 133.4
[M]- 180.05994 133.4
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