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
6
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]+ 400.007306 172.1
[M+Na]+ 421.989248 183.7
[M-H]- 397.992754 169.6
[M+NH4]+ 417.033853 181.5
[M+K]+ 437.963188 177.0
[M+H-H2O]+ 381.997290 163.0
[M+HCOO]- 443.998231 176.3
[M+CH3COO]- 458.013881 214.8
[M+Na-2H]- 419.974696 167.7
[M]+ 398.99948142 174.5
[M]- 399.00057858 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.