CID 57304510

Schembl644277

Structural Information

Molecular Formula

C₁₅H₁₄Cl₂F₃N₃O₃

SMILES

CCOC(=O)C(CC1=CC(=C(C=C1)F)N2C(=O)N(C(=N2)C)C(F)F)(Cl)Cl

InChI

InChI=1S/C15H14Cl2F3N3O3/c1-3-26-12(24)15(16,17)7-9-4-5-10(18)11(6-9)23-14(25)22(13(19)20)8(2)21-23/h4-6,13H,3,7H2,1-2H3

InChIKey

LUGHUOFPOCVOJR-UHFFFAOYSA-N

Compound name

ethyl 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 105
Patents: 411.03644 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.043716	181.8
[M+Na]+	434.025658	193.4
[M-H]-	410.029164	181.4
[M+NH4]+	429.070263	192.1
[M+K]+	449.999598	187.1
[M+H-H2O]+	394.033700	171.6
[M+HCOO]-	456.034641	187.2
[M+CH3COO]-	470.050291	220.4
[M+Na-2H]-	432.011106	179.5
[M]+	411.03589142	186.4
[M]-	411.03698858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe