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]+ 384.012406 172.5
[M+Na]+ 405.994348 184.4
[M-H]- 381.997854 171.1
[M+NH4]+ 401.038953 183.2
[M+K]+ 421.968288 177.7
[M+H-H2O]+ 366.002390 163.0
[M+HCOO]- 428.003331 177.1
[M+CH3COO]- 442.018981 213.1
[M+Na-2H]- 403.979796 170.8
[M]+ 383.00458142 174.7
[M]- 383.00567858 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

literature stripe

Patent stripe

patents stripe