CID 146678831

Dtxsid701021458

Structural Information

Molecular Formula
C12H9ClF3N3O3
SMILES
C1=C(C(=CC(=C1N2C(=O)N(C=N2)C(F)F)F)Cl)CCC(=O)O
InChI
InChI=1S/C12H9ClF3N3O3/c13-7-4-8(14)9(3-6(7)1-2-10(20)21)19-12(22)18(5-17-19)11(15)16/h3-5,11H,1-2H2,(H,20,21)
InChIKey
QCVQUFRJVIJPLJ-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-[4-(difluoromethyl)-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

335.02844 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.03572 163.9
[M+Na]+ 358.01766 175.8
[M-H]- 334.02116 162.7
[M+NH4]+ 353.06226 175.9
[M+K]+ 373.99160 169.7
[M+H-H2O]+ 318.02570 153.5
[M+HCOO]- 380.02664 175.4
[M+CH3COO]- 394.04229 205.7
[M+Na-2H]- 356.00311 162.1
[M]+ 335.02789 165.1
[M]- 335.02899 165.1
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.