CID 57038241

Schembl644022

Structural Information

Molecular Formula
C13H10Cl2F3N3O3
SMILES
CC1=NN(C(=O)N1C(F)F)C2=C(C=CC(=C2)CC(C(=O)O)(Cl)Cl)F
InChI
InChI=1S/C13H10Cl2F3N3O3/c1-6-19-21(12(24)20(6)11(17)18)9-4-7(2-3-8(9)16)5-13(14,15)10(22)23/h2-4,11H,5H2,1H3,(H,22,23)
InChIKey
JULGSIHBLOANAW-UHFFFAOYSA-N
Compound name
2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

99
Patents

383.00513 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01241 172.5
[M+Na]+ 405.99435 184.4
[M-H]- 381.99785 171.1
[M+NH4]+ 401.03895 183.2
[M+K]+ 421.96829 177.7
[M+H-H2O]+ 366.00239 163.0
[M+HCOO]- 428.00333 177.1
[M+CH3COO]- 442.01898 213.1
[M+Na-2H]- 403.97980 170.8
[M]+ 383.00458 174.7
[M]- 383.00568 174.7
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.