CID 139598193

Dtxsid401021459

Structural Information

Molecular Formula
C13H11ClF3N3O4
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C(=N2)CO)C(F)F)F)Cl)CCC(=O)O
InChI
InChI=1S/C13H11ClF3N3O4/c14-7-4-8(15)9(3-6(7)1-2-11(22)23)20-13(24)19(12(16)17)10(5-21)18-20/h3-4,12,21H,1-2,5H2,(H,22,23)
InChIKey
ZICUSTSHTBOJON-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

365.03903 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.04631 171.0
[M+Na]+ 388.02825 182.7
[M-H]- 364.03175 168.8
[M+NH4]+ 383.07285 181.3
[M+K]+ 404.00219 176.3
[M+H-H2O]+ 348.03629 161.0
[M+HCOO]- 410.03723 180.9
[M+CH3COO]- 424.05288 209.8
[M+Na-2H]- 386.01370 167.8
[M]+ 365.03848 172.6
[M]- 365.03958 172.6
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

No patent data available for this compound.