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
6
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]+ 366.046306 171.0
[M+Na]+ 388.028248 182.7
[M-H]- 364.031754 168.8
[M+NH4]+ 383.072853 181.3
[M+K]+ 404.002188 176.3
[M+H-H2O]+ 348.036290 161.0
[M+HCOO]- 410.037231 180.9
[M+CH3COO]- 424.052881 209.8
[M+Na-2H]- 386.013696 167.8
[M]+ 365.03848142 172.6
[M]- 365.03957858 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.