CID 18071315

3-(5,6-difluoro-1h-1,3-benzodiazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C10H8F2N2O2
SMILES
C1=C2C(=CC(=C1F)F)N(C=N2)CCC(=O)O
InChI
InChI=1S/C10H8F2N2O2/c11-6-3-8-9(4-7(6)12)14(5-13-8)2-1-10(15)16/h3-5H,1-2H2,(H,15,16)
InChIKey
FVQRKYMRDLFRFR-UHFFFAOYSA-N
Compound name
3-(5,6-difluorobenzimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.05539 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.062666 143.0
[M+Na]+ 249.044608 154.7
[M-H]- 225.048114 142.1
[M+NH4]+ 244.089213 161.2
[M+K]+ 265.018548 150.6
[M+H-H2O]+ 209.052650 134.7
[M+HCOO]- 271.053591 162.7
[M+CH3COO]- 285.069241 187.2
[M+Na-2H]- 247.030056 147.4
[M]+ 226.05484142 144.0
[M]- 226.05593858 144.0
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.