CID 20055238

Dtxsid60905108

Structural Information

Molecular Formula
C13H10Cl2F3N3O4
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C(=N2)CO)C(F)F)F)Cl)CC(C(=O)O)Cl
InChI
InChI=1S/C13H10Cl2F3N3O4/c14-6-3-8(16)9(2-5(6)1-7(15)11(23)24)21-13(25)20(12(17)18)10(4-22)19-21/h2-3,7,12,22H,1,4H2,(H,23,24)
InChIKey
YNFLMVREGPIUPB-UHFFFAOYSA-N
Compound name
2-chloro-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

399.00003 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.00731 172.1
[M+Na]+ 421.98925 183.7
[M-H]- 397.99275 169.6
[M+NH4]+ 417.03385 181.5
[M+K]+ 437.96319 177.0
[M+H-H2O]+ 381.99729 163.0
[M+HCOO]- 443.99823 176.3
[M+CH3COO]- 458.01388 214.8
[M+Na-2H]- 419.97470 167.7
[M]+ 398.99948 174.5
[M]- 399.00058 174.5
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.